cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid

C17H22N2O4 — CID 120678069

IUPACcis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCN(C)C(=O)c1cccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O4/c1-3-19(2)16(21)12-6-4-5-11(9-12)15(20)18-14-8-7-13(10-14)17(22)23/h4-6,9,13-14H,3,7-8,10H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+/m1/s1
InChIKeyWONVOZHWAWFLRI-KGLIPLIRSA-N
MW318.37 g/mol
LogP1.76
Rot. Bonds5

About cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678069) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678069
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namecis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCN(C)C(=O)c1cccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O4/c1-3-19(2)16(21)12-6-4-5-11(9-12)15(20)18-14-8-7-13(10-14)17(22)23/h4-6,9,13-14H,3,7-8,10H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+/m1/s1
InChIKeyWONVOZHWAWFLRI-KGLIPLIRSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229655
3-N-ethyl-3-N-methyl-1-N-piperidin-4-ylbenzene-1,3-dicarboxamide
CID 119390450
cis-(1R,3S)-3-[(3-carbamoylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320083
cis-(1R,3S)-3-[(3-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320931
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
cis-(1S,3R)-3-[(3-pyrrol-1-ylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675705
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 64742565
cis-(1S,3R)-3-[[3-[4-(aminomethyl)phenyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 154868807
3-[(3-carbamoylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044355
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid (CID 120678069) is cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid is CCN(C)C(=O)c1cccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is WONVOZHWAWFLRI-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-19(2)16(21)12-6-4-5-11(9-12)15(20)18-14-8-7-13(10-14)17(22)23/h4-6,9,13-14H,3,7-8,10H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).