1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid

C12H22N2O3 — CID 82163406

IUPAC1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid
SMILESCC(C)CC(=O)NCN1CCCC(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9(2)6-11(15)13-8-14-5-3-4-10(7-14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyAARWNIZJDPZJEC-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.90
Rot. Bonds5

About 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid

1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid (PubChem CID 82163406) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid
PubChem CID82163406
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid
SMILESCC(C)CC(=O)NCN1CCCC(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9(2)6-11(15)13-8-14-5-3-4-10(7-14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyAARWNIZJDPZJEC-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 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 ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 39247341
1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 43385895
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-3-carboxylic acid
CID 82163424
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
1-(2-acetamidoethyl)piperidine-3-carboxylic acid
CID 43385924
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385852
1-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]piperidine-3-carboxylic acid
CID 82163433
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
1-[2-(4-methylpentanoylamino)acetyl]piperidine-3-carboxylic acid
CID 119167835
1-(methoxymethyl)piperidine-3-carboxylic acid
CID 67043579
(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
CID 28869402
1-[2-(diethylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385879

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid (CID 82163406) is 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid is CC(C)CC(=O)NCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid?
The InChIKey is AARWNIZJDPZJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)6-11(15)13-8-14-5-3-4-10(7-14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid?
1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylbutanoylamino)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82163406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).