(3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid

C10H15NO2 — CID 127032652

IUPAC(3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid
SMILESC#CCC[C@H]1CCNC[C@@H]1C(=O)O
InChIInChI=1S/C10H15NO2/c1-2-3-4-8-5-6-11-7-9(8)10(12)13/h1,8-9,11H,3-7H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyNXKNVXYVTQOKCD-IUCAKERBSA-N
MW181.23 g/mol
LogP0.71
Rot. Bonds3

About (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid

(3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid (PubChem CID 127032652) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid
PubChem CID127032652
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid
SMILESC#CCC[C@H]1CCNC[C@@H]1C(=O)O
InChIInChI=1S/C10H15NO2/c1-2-3-4-8-5-6-11-7-9(8)10(12)13/h1,8-9,11H,3-7H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyNXKNVXYVTQOKCD-IUCAKERBSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid (CID 127032652) is (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid is C#CCC[C@H]1CCNC[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid?
The InChIKey is NXKNVXYVTQOKCD-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-3-4-8-5-6-11-7-9(8)10(12)13/h1,8-9,11H,3-7H2,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid?
(3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-but-3-ynylpiperidine-3-carboxylic acid is sourced from PubChem (CID 127032652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).