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

C14H25NO3 — CID 114093176

IUPACcis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCCC(C)(C)CNC(=O)[C@H]1CC(C)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-14(3,4)8-15-12(16)10-6-9(2)7-11(10)13(17)18/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)/t9?,10-,11+/m0/s1
InChIKeyAZQANSMKQQSVFT-QXXIUIOUSA-N
MW255.36 g/mol
LogP2.29
Rot. Bonds5

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

cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114093176) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114093176
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namecis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCCC(C)(C)CNC(=O)[C@H]1CC(C)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-14(3,4)8-15-12(16)10-6-9(2)7-11(10)13(17)18/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)/t9?,10-,11+/m0/s1
InChIKeyAZQANSMKQQSVFT-QXXIUIOUSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114093178
4-methyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114391167
2-[(2-methoxy-2-methylpropyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391338
cis-(1R,2S)-2-(3-ethylpentan-3-ylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114092465
2-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79558305
4-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093430
N-[2,2-dimethyl-3-[(3-methylcyclobutanecarbonyl)amino]propyl]-3-methylcyclobutane-1-carboxamide
CID 84586419
2-(ethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084458
4-methyl-2-(2-methylpentan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114391356
2-(3-cyclopentylpropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 106003676
2-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391355
cis-(1R,2S)-2-[(1-ethylcyclopropyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114099275

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid (CID 114093176) is cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid is CCC(C)(C)CNC(=O)[C@H]1CC(C)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is AZQANSMKQQSVFT-QXXIUIOUSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-14(3,4)8-15-12(16)10-6-9(2)7-11(10)13(17)18/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)/t9?,10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-(2,2-dimethylbutylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.29, 5 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-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114093176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).