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Chemical ID: 6561865
Chemical ID:
6561865
Name [?]:
(4-tert-butylphenyl)carbamoylmethyl cyclopentanecarboxylate
SMILES [?]:
CC(C)(C)c1ccc(cc1)NC(=O)COC(=O)C2CCCC2
InChi [?]:
InChI=1/C18H25NO3/c1-18(2,3)14-8-10-15(11-9-14)19-16(20)12-22-17(21)13-6-4-5-7-13/h8-11,13H,4-7,12H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,21,19,22,6,10,7,9,14,18,5,8,12,16,2,11,13,17,15/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:22nCCCCCCCCCCNCOCOCOCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1922 |
Area: | 533.808 |
Solvation: | -3.15298 |
Coulombic: | -40.5446 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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