trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

C17H22ClNO3 — CID 40600346

IUPACtrans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-16(2)13(14(20)21)8-9-17(16,3)15(22)19-10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,22)(H,20,21)/t13-,17+/m1/s1
InChIKeyAYNJJXTYXMESPL-DYVFJYSZSA-N
MW323.82 g/mol
LogP3.48
Rot. Bonds4

About trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 40600346) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID40600346
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametrans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-16(2)13(14(20)21)8-9-17(16,3)15(22)19-10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,22)(H,20,21)/t13-,17+/m1/s1
InChIKeyAYNJJXTYXMESPL-DYVFJYSZSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976064
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
N-[(4-chlorophenyl)methyl]-2-methylazetidine-2-carboxamide
CID 70559850
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
2,2-dichloro-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide;ethane
CID 143534817
1-N'-(4-chlorophenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976103
N-[(4-chlorophenyl)methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4861594
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
1-(azepane-1-carbonyl)-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 108976074

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 40600346) is trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is AYNJJXTYXMESPL-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-16(2)13(14(20)21)8-9-17(16,3)15(22)19-10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,22)(H,20,21)/t13-,17+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 323.82 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 40600346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).