cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid

C15H25NO3 — CID 114092803

IUPACcis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1
InChIInChI=1S/C15H25NO3/c1-10(2)11-7-8-16(9-11)14(17)12-5-3-4-6-13(12)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/t11?,12-,13+/m1/s1
InChIKeyZTYZAKRXBYIHTB-HDYSRYHKSA-N
MW267.37 g/mol
LogP2.38
Rot. Bonds3

About cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 114092803) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID114092803
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namecis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1
InChIInChI=1S/C15H25NO3/c1-10(2)11-7-8-16(9-11)14(17)12-5-3-4-6-13(12)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/t11?,12-,13+/m1/s1
InChIKeyZTYZAKRXBYIHTB-HDYSRYHKSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methylcyclopentyl)methanone
CID 107181051
2-(4-ethyl-3-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63610170
(2-aminocyclohexyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112625202
1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 90251705
2-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 3475386
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 119594689
2-(2-ethylmorpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 43562559
2-(3,4-dimethylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978927
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid (CID 114092803) is cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid is CC(C)C1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1.
What is the InChIKey of cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZTYZAKRXBYIHTB-HDYSRYHKSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)11-7-8-16(9-11)14(17)12-5-3-4-6-13(12)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/t11?,12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114092803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).