cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid

C15H27NO3 — CID 114093178

IUPACcis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCC(C)(C)CC)[C@H](C(=O)O)C1
InChIInChI=1S/C15H27NO3/c1-5-10-7-11(12(8-10)14(18)19)13(17)16-9-15(3,4)6-2/h10-12H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t10?,11-,12+/m0/s1
InChIKeyPBZQMFRRHMQUFE-GLXQMMQGSA-N
MW269.38 g/mol
LogP2.68
Rot. Bonds6

About cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid

cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114093178) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114093178
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namecis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCC(C)(C)CC)[C@H](C(=O)O)C1
InChIInChI=1S/C15H27NO3/c1-5-10-7-11(12(8-10)14(18)19)13(17)16-9-15(3,4)6-2/h10-12H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t10?,11-,12+/m0/s1
InChIKeyPBZQMFRRHMQUFE-GLXQMMQGSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-{[(Propan-2-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
CID 2474304
1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid
CID 61660406
Camphersaureaminoathylimid
CID 129640467
2-(2,2,2-Trifluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103977876
2-(3,3,3-Trifluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978759
2-(2,2-Difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103979066
2-(5,5,5-Trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103979068
2-(4,4,4-Trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103979069
cis-(1S,2R)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105632685
cis-(1R,2S)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105632686
cis-(1S,2R)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105638191
cis-(1R,2S)-4-methyl-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105638192

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid (CID 114093178) is cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid is CCC1C[C@H](C(=O)NCC(C)(C)CC)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is PBZQMFRRHMQUFE-GLXQMMQGSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-10-7-11(12(8-10)14(18)19)13(17)16-9-15(3,4)6-2/h10-12H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t10?,11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114093178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).