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Chemical ID: 7044476
Chemical ID:
7044476
Name [?]:
3-(ethylcarbamoyl)-1,2,2,3-tetramethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CCNC(=O)C1(CCC(C1(C)C)(C)C(=O)O)C
InChi [?]:
InChI=1/C13H23NO3/c1-6-14-9(15)12(4)7-8-13(5,10(16)17)11(12,2)3/h6-8H2,1-5H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,12,17,13,2,7,8,4,14,10,6,9,3,5,15,16/E:(2,3)(16,17)/rA:17cCCNCOCCCCCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6s9;s10;s10;s9;s9;d14;s14;s6;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H23NO3 |
All Atoms: | 40 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.52716 |
Area: | 388.573 |
Solvation: | -2.18717 |
Coulombic: | -48.5091 |
Bond Count [?]
All: | 17 |
Single: | 15 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 241.327 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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