(3S)-3-[(3S)-piperidin-3-yl]butanoic acid

C9H17NO2 — CID 95732451

IUPAC(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)[C@@H]1CCCNC1
InChIInChI=1S/C9H17NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyDXUVFXUATDRNTO-JGVFFNPUSA-N
MW171.24 g/mol
LogP1.10
Rot. Bonds3

About (3S)-3-[(3S)-piperidin-3-yl]butanoic acid

(3S)-3-[(3S)-piperidin-3-yl]butanoic acid (PubChem CID 95732451) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3S)-3-[(3S)-piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
PubChem CID95732451
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)[C@@H]1CCCNC1
InChIInChI=1S/C9H17NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyDXUVFXUATDRNTO-JGVFFNPUSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-piperidin-3-ylbutanoic acid
CID 71691534
5-piperidin-3-ylhex-1-yn-3-one
CID 116594360
2-[cyclopentyl(3-piperidin-3-ylbutanoyl)amino]acetic acid
CID 81048851
(2R)-2-(3-piperidin-3-ylbutanoylamino)butanoic acid
CID 81044692
(3R)-3-[(3S)-piperidin-3-yl]pentanoic acid
CID 95732457
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
1-cyclohexyl-4-piperidin-3-ylpentan-2-one
CID 116594382
6,8-dimethyl-2-piperidin-3-ylnonan-4-one
CID 114201596
N-(3-ethylpentan-2-yl)-3-piperidin-3-ylbutanamide
CID 81043690
(2S)-4-hydroxy-2-(3-piperidin-3-ylbutanoylamino)butanoic acid
CID 107824927
3-piperidin-3-yl-N,N-dipropylbutanamide
CID 81043811

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-piperidin-3-yl]butanoic acid?
The IUPAC name of (3S)-3-[(3S)-piperidin-3-yl]butanoic acid (CID 95732451) is (3S)-3-[(3S)-piperidin-3-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(3S)-piperidin-3-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(3S)-piperidin-3-yl]butanoic acid is C[C@@H](CC(=O)O)[C@@H]1CCCNC1.
What is the InChIKey of (3S)-3-[(3S)-piperidin-3-yl]butanoic acid?
The InChIKey is DXUVFXUATDRNTO-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (3S)-3-[(3S)-piperidin-3-yl]butanoic acid?
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-piperidin-3-yl]butanoic acid is sourced from PubChem (CID 95732451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).