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Chemical ID: 7066383
Chemical ID:
7066383
Name [?]:
3-(ethylcarbamoyl)-1,2,2-trimethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CCNC(=O)C1CCC(C1(C)C)(C)C(=O)O
InChi [?]:
InChI=1/C12H21NO3/c1-5-13-9(14)8-6-7-12(4,10(15)16)11(8,2)3/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,12,13,2,7,8,6,4,14,10,9,3,5,15,16/E:(2,3)(15,16)/rA:16cCCNCOCCCCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6s9;s10;s10;s9;s9;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H21NO3 |
All Atoms: | 37 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.26289 |
Area: | 396.097 |
Solvation: | -2.63953 |
Coulombic: | -47.4996 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 227.3 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.42 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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