trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C19H23ClN2O4 — CID 95391590

IUPACtrans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(C(=O)NC2CCCC2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O4/c1-19(2)14(15(19)18(25)26)17(24)22-11-7-8-12(13(20)9-11)16(23)21-10-5-3-4-6-10/h7-10,14-15H,3-6H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-/m1/s1
InChIKeyVFWPCOHRJNMSKQ-HUUCEWRRSA-N
MW378.86 g/mol
LogP3.31
Rot. Bonds5

About trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391590) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391590
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Nametrans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(C(=O)NC2CCCC2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O4/c1-19(2)14(15(19)18(25)26)17(24)22-11-7-8-12(13(20)9-11)16(23)21-10-5-3-4-6-10/h7-10,14-15H,3-6H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-/m1/s1
InChIKeyVFWPCOHRJNMSKQ-HUUCEWRRSA-N
XLogP3.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762299
trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391800
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
2-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975390
3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762615
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392124
cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391969

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391590) is trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(C(=O)NC2CCCC2)c(Cl)c1.
What is the InChIKey of trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VFWPCOHRJNMSKQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-19(2)14(15(19)18(25)26)17(24)22-11-7-8-12(13(20)9-11)16(23)21-10-5-3-4-6-10/h7-10,14-15H,3-6H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).