trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

C16H27NO3 — CID 750960

IUPACtrans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NC2CCCCC2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C16H27NO3/c1-15(2)12(9-10-16(15,3)14(19)20)13(18)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12-,16+/m0/s1
InChIKeyWJKKPHPXUYORRB-BLLLJJGKSA-N
MW281.40 g/mol
LogP2.96
Rot. Bonds3

About trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 750960) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID750960
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametrans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NC2CCCCC2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C16H27NO3/c1-15(2)12(9-10-16(15,3)14(19)20)13(18)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12-,16+/m0/s1
InChIKeyWJKKPHPXUYORRB-BLLLJJGKSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 750960) is trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](C(=O)NC2CCCCC2)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is WJKKPHPXUYORRB-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H27NO3/c1-15(2)12(9-10-16(15,3)14(19)20)13(18)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12-,16+/m0/s1.
What are the key properties of trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 750960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).