cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid

C17H22ClNO4 — CID 74244474

IUPACcis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCOCCN(Cc1ccccc1Cl)C(=O)[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H22ClNO4/c1-23-9-8-19(11-14-4-2-3-5-15(14)18)16(20)12-6-7-13(10-12)17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyJYKXUDNSHXUIEY-QWHCGFSZSA-N
MW339.82 g/mol
LogP2.82
Rot. Bonds7

About cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 74244474) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID74244474
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Namecis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCOCCN(Cc1ccccc1Cl)C(=O)[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H22ClNO4/c1-23-9-8-19(11-14-4-2-3-5-15(14)18)16(20)12-6-7-13(10-12)17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyJYKXUDNSHXUIEY-QWHCGFSZSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-amino-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 154910645
cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 121494451
3-[2-methoxyethyl(3-methoxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550455
N-benzyl-1-(2,6-dichlorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27826689
N-benzyl-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 63007100
3-amino-N-benzyl-N-(4-methoxybutyl)cyclopentane-1-carboxamide
CID 119752506
4-[[butyl-[(2-chlorophenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024885
cis-(1R,3S)-3-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 133109702
2-(2-chlorophenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 78853411
3-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902164
(2S)-N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
CID 97205692
(2S,4S)-N-benzyl-N-(4-methoxybutyl)-2-methylpiperidine-4-carboxamide
CID 120626020

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 74244474) is cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid is COCCN(Cc1ccccc1Cl)C(=O)[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is JYKXUDNSHXUIEY-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-23-9-8-19(11-14-4-2-3-5-15(14)18)16(20)12-6-7-13(10-12)17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 74244474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).