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

C11H17NO2 — CID 127032653

IUPAC(3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid
SMILESC#CCCC[C@H]1CCNC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-9-6-7-12-8-10(9)11(13)14/h1,9-10,12H,3-8H2,(H,13,14)/t9-,10-/m0/s1
InChIKeyJIYMQWMOFGEMME-UWVGGRQHSA-N
MW195.26 g/mol
LogP1.10
Rot. Bonds4

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

(3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid (PubChem CID 127032653) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid
PubChem CID127032653
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid
SMILESC#CCCC[C@H]1CCNC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-9-6-7-12-8-10(9)11(13)14/h1,9-10,12H,3-8H2,(H,13,14)/t9-,10-/m0/s1
InChIKeyJIYMQWMOFGEMME-UWVGGRQHSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid (CID 127032653) is (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid is C#CCCC[C@H]1CCNC[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid?
The InChIKey is JIYMQWMOFGEMME-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-4-5-9-6-7-12-8-10(9)11(13)14/h1,9-10,12H,3-8H2,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid?
(3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-pent-4-ynylpiperidine-3-carboxylic acid is sourced from PubChem (CID 127032653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).