cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

C16H18Cl2NO3- — CID 7446495

IUPACcis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C16H19Cl2NO3/c1-15(2)10(6-7-16(15,3)14(21)22)13(20)19-9-4-5-11(17)12(18)8-9/h4-5,8,10H,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1/t10-,16-/m1/s1
InChIKeyVCVVCJOWADKOTC-QLJPJBMISA-M
MW343.23 g/mol
LogP3.12
Rot. Bonds3

About cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 7446495) has the molecular formula C16H18Cl2NO3- and a molecular weight of 343.23 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID7446495
Molecular FormulaC16H18Cl2NO3-
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Namecis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C16H19Cl2NO3/c1-15(2)10(6-7-16(15,3)14(21)22)13(20)19-9-4-5-11(17)12(18)8-9/h4-5,8,10H,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1/t10-,16-/m1/s1
InChIKeyVCVVCJOWADKOTC-QLJPJBMISA-M
XLogP3.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6941969
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
cis-(1R,3R)-3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6920837
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 774564
cis-(1R,3R)-1,2,2-trimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentane-1-carboxylate
CID 6920772
trans-(1R,3S)-3-[(2-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6936048
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
cis-(1S,3S)-3-(hydrazinecarbonyl)-2,2,3-trimethyl-N-(4-methylphenyl)cyclopentane-1-carboxamide
CID 877611
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 7446495) is cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC[C@]1(C)C(=O)[O-].
What is the InChIKey of cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is VCVVCJOWADKOTC-QLJPJBMISA-M. The full InChI is InChI=1S/C16H19Cl2NO3/c1-15(2)10(6-7-16(15,3)14(21)22)13(20)19-9-4-5-11(17)12(18)8-9/h4-5,8,10H,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1/t10-,16-/m1/s1.
What are the key properties of cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 343.23 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 7446495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).