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

C17H23NO4 — CID 774564

IUPACtrans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-5-7-12(22-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,17+/m0/s1
InChIKeyQPYTVMVVJQQGBR-SUMWQHHRSA-N
MW305.37 g/mol
LogP3.16
Rot. Bonds4

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

trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 774564) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID774564
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametrans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-5-7-12(22-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,17+/m0/s1
InChIKeyQPYTVMVVJQQGBR-SUMWQHHRSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 11645188
cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 983593
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
cis-(1S,3S)-3-(hydrazinecarbonyl)-2,2,3-trimethyl-N-(4-methylphenyl)cyclopentane-1-carboxamide
CID 877611

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 774564) is trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is COc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1.
What is the InChIKey of trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is QPYTVMVVJQQGBR-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-5-7-12(22-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,17+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 774564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).