trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate

C17H22NO3- — CID 6561280

IUPACtrans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C17H23NO3/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t13-,17+/m0/s1
InChIKeyJLAQFPUXVWQINN-SUMWQHHRSA-M
MW288.37 g/mol
LogP1.50
Rot. Bonds4

About trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 6561280) has the molecular formula C17H22NO3- and a molecular weight of 288.37 g/mol. Its IUPAC name is trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID6561280
Molecular FormulaC17H22NO3-
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Nametrans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C17H23NO3/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t13-,17+/m0/s1
InChIKeyJLAQFPUXVWQINN-SUMWQHHRSA-M
XLogP1.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23681912
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 40600346
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6941969
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(1R)-N-benzyl-2,2-diphenylcyclopropane-1-carboxamide
CID 1247410
cis-(1R,3R)-3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6920837
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054138
N-benzylcyclobutanecarboxamide
CID 730128

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate (CID 6561280) is trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)[O-].
What is the InChIKey of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is JLAQFPUXVWQINN-SUMWQHHRSA-M. The full InChI is InChI=1S/C17H23NO3/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t13-,17+/m0/s1.
What are the key properties of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 6561280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).