trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

C18H22NO4- — CID 6941969

IUPACtrans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)[O-])C2(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-11(20)12-5-7-13(8-6-12)19-15(21)14-9-10-18(4,16(22)23)17(14,2)3/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,22,23)/p-1/t14-,18+/m0/s1
InChIKeySFCROKYNRQQVIP-KBXCAEBGSA-M
MW316.38 g/mol
LogP2.02
Rot. Bonds4

About trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 6941969) has the molecular formula C18H22NO4- and a molecular weight of 316.38 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID6941969
Molecular FormulaC18H22NO4-
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nametrans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)[O-])C2(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-11(20)12-5-7-13(8-6-12)19-15(21)14-9-10-18(4,16(22)23)17(14,2)3/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,22,23)/p-1/t14-,18+/m0/s1
InChIKeySFCROKYNRQQVIP-KBXCAEBGSA-M
XLogP2.02
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7446495
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
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
cis-(1R,3R)-3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6920837
(1R)-N-(4-acetylphenyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 8712837
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-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
CID 159924090
3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 4675095

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 6941969) is trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is CC(=O)c1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)[O-])C2(C)C)cc1.
What is the InChIKey of trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is SFCROKYNRQQVIP-KBXCAEBGSA-M. The full InChI is InChI=1S/C18H23NO4/c1-11(20)12-5-7-13(8-6-12)19-15(21)14-9-10-18(4,16(22)23)17(14,2)3/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,22,23)/p-1/t14-,18+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 6941969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).