cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid

C17H23NO5 — CID 120674848

IUPACcis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C17H23NO5/c1-3-22-14-8-6-11(10-15(14)23-4-2)16(19)18-13-7-5-12(9-13)17(20)21/h6,8,10,12-13H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyZWJRELJZIQMBIO-QWHCGFSZSA-N
MW321.37 g/mol
LogP2.47
Rot. Bonds7

About cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120674848) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120674848
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namecis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C17H23NO5/c1-3-22-14-8-6-11(10-15(14)23-4-2)16(19)18-13-7-5-12(9-13)17(20)21/h6,8,10,12-13H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyZWJRELJZIQMBIO-QWHCGFSZSA-N
XLogP2.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
cis-(1S,3R)-3-[(2-ethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677160
cis-(1S,3R)-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675150
cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675561
4-butoxy-3-ethoxy-N-(2-methylpiperidin-4-yl)benzamide
CID 120601980
3-[(4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032521
N-(4-aminocyclohexyl)-3-ethoxy-4-propoxybenzamide
CID 119477535
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374
cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675967
2-[2-ethoxy-4-(oxan-4-ylcarbamoyl)phenoxy]acetic acid
CID 122135254

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120674848) is cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid is CCOc1ccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OCC.
What is the InChIKey of cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZWJRELJZIQMBIO-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-14-8-6-11(10-15(14)23-4-2)16(19)18-13-7-5-12(9-13)17(20)21/h6,8,10,12-13H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).