cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid

C16H16ClNO4 — CID 120675163

IUPACcis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)oc2c(Cl)cccc12
InChIInChI=1S/C16H16ClNO4/c1-8-11-3-2-4-12(17)14(11)22-13(8)15(19)18-10-6-5-9(7-10)16(20)21/h2-4,9-10H,5-7H2,1H3,(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyJEVORJOZTFDAIA-VHSXEESVSA-N
MW321.76 g/mol
LogP3.38
Rot. Bonds3

About cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120675163) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120675163
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Namecis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)oc2c(Cl)cccc12
InChIInChI=1S/C16H16ClNO4/c1-8-11-3-2-4-12(17)14(11)22-13(8)15(19)18-10-6-5-9(7-10)16(20)21/h2-4,9-10H,5-7H2,1H3,(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyJEVORJOZTFDAIA-VHSXEESVSA-N
XLogP3.38
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122114404
7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
CID 139929639
N-[1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-4-fluorobenzamide
CID 46592936
7-chloro-3-methyl-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 7899827
cis-(1R,3S)-3-[(3,5-dimethylfuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678770
7-chloro-N-(4-hydroxycyclohexyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 23723269
N-(3-aminopropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119405924
3-[(3-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 81267596
7-chloro-3-methyl-N-(2-piperidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119556193
N-(2-amino-2-methylpropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119627028

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120675163) is cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid is Cc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)oc2c(Cl)cccc12.
What is the InChIKey of cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is JEVORJOZTFDAIA-VHSXEESVSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-8-11-3-2-4-12(17)14(11)22-13(8)15(19)18-10-6-5-9(7-10)16(20)21/h2-4,9-10H,5-7H2,1H3,(H,18,19)(H,20,21)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).