(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid

C12H22N2O3 — CID 81126152

IUPAC(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(C)N(C)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-4-9(2)13(3)12(17)14-7-5-6-10(8-14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyPMXMHOUCLSOPJZ-AXDSSHIGSA-N
MW242.32 g/mol
LogP1.63
Rot. Bonds3

About (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 81126152) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID81126152
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(C)N(C)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-4-9(2)13(3)12(17)14-7-5-6-10(8-14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyPMXMHOUCLSOPJZ-AXDSSHIGSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[methyl(3-methylbutan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43570509
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3R)-1-[2-methylpropyl(pentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120208
(3R)-1-(dipropylcarbamoyl)piperidine-3-carboxylic acid
CID 28512445
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
1-[cyclopropyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 43270721
(3R)-1-[3-(dimethylamino)propyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120822
(3R)-1-[cyclopropyl(2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120598
(3S)-1-[cyclobutylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126254
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
1-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 79385471
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid (CID 81126152) is (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid is CCC(C)N(C)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is PMXMHOUCLSOPJZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-9(2)13(3)12(17)14-7-5-6-10(8-14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).