(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid

C18H28N2O4 — CID 100629246

IUPAC(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCCC2)C1
InChIInChI=1S/C18H28N2O4/c21-16(19-9-3-4-10-19)14-7-1-2-8-15(14)17(22)20-11-5-6-13(12-20)18(23)24/h13-15H,1-12H2,(H,23,24)/t13-,14+,15-/m1/s1
InChIKeyUYOSVXNSPWHFDQ-QLFBSQMISA-N
MW336.43 g/mol
LogP1.74
Rot. Bonds3

About (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid

(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid (PubChem CID 100629246) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
PubChem CID100629246
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCCC2)C1
InChIInChI=1S/C18H28N2O4/c21-16(19-9-3-4-10-19)14-7-1-2-8-15(14)17(22)20-11-5-6-13(12-20)18(23)24/h13-15H,1-12H2,(H,23,24)/t13-,14+,15-/m1/s1
InChIKeyUYOSVXNSPWHFDQ-QLFBSQMISA-N
XLogP1.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 107175062
cis-(1S,2R)-2-(3-carbamoylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114091476
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3S)-1-(4-aminooxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81126290
1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxylic acid
CID 64767255
(3R)-1-(oxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81118874
(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
CID 81125597
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
1-(1-acetylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43170987
(3S)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carboxylic acid
CID 81120844
1-acetylpiperidine-3-carboxylic acid
CID 14043896

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid (CID 100629246) is (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCCC2)C1.
What is the InChIKey of (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid?
The InChIKey is UYOSVXNSPWHFDQ-QLFBSQMISA-N. The full InChI is InChI=1S/C18H28N2O4/c21-16(19-9-3-4-10-19)14-7-1-2-8-15(14)17(22)20-11-5-6-13(12-20)18(23)24/h13-15H,1-12H2,(H,23,24)/t13-,14+,15-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid?
(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 100629246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).