(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid

C12H22N2O3 — CID 81126128

IUPAC(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid
SMILESCCCC(CN)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-2-4-9(7-13)11(15)14-6-3-5-10(8-14)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)/t9?,10-/m0/s1
InChIKeySNQNKAYUMRDQQW-AXDSSHIGSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds5

About (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid (PubChem CID 81126128) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid
PubChem CID81126128
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid
SMILESCCCC(CN)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-2-4-9(7-13)11(15)14-6-3-5-10(8-14)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)/t9?,10-/m0/s1
InChIKeySNQNKAYUMRDQQW-AXDSSHIGSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
2-(aminomethyl)-1-(4-methylazepan-1-yl)pentan-1-one
CID 63622647
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
methyl (3S)-1-(2-propylpentanoyl)piperidine-3-carboxylate
CID 113329988
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580
2-(aminomethyl)-1-(4,4-dimethylazepan-1-yl)pentan-1-one
CID 65281608
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766
1-(2-amino-3-carboxypropanoyl)piperidine-3-carboxylic acid
CID 64897100

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid (CID 81126128) is (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid is CCCC(CN)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid?
The InChIKey is SNQNKAYUMRDQQW-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-4-9(7-13)11(15)14-6-3-5-10(8-14)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).