3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid

C12H12N2O2 — CID 131871135

IUPAC3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1cncc([C@@H]2CCCN2)c1
InChIInChI=1S/C12H12N2O2/c15-12(16)4-3-9-6-10(8-13-7-9)11-2-1-5-14-11/h6-8,11,14H,1-2,5H2,(H,15,16)/t11-/m0/s1
InChIKeyPIMJWSMIYYRIDD-NSHDSACASA-N
MW216.24 g/mol
LogP0.94
Rot. Bonds1

About 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid

3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid (PubChem CID 131871135) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid
PubChem CID131871135
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1cncc([C@@H]2CCCN2)c1
InChIInChI=1S/C12H12N2O2/c15-12(16)4-3-9-6-10(8-13-7-9)11-2-1-5-14-11/h6-8,11,14H,1-2,5H2,(H,15,16)/t11-/m0/s1
InChIKeyPIMJWSMIYYRIDD-NSHDSACASA-N
XLogP0.94
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-pyrrolidin-2-yl]pyridin-3-ol
CID 55276544
3-chloro-5-pyrrolidin-2-ylpyridine;dihydrochloride
CID 154733314
methyl 5-[(2R)-pyrrolidin-2-yl]pyridine-3-carboxylate
CID 131276889
5-pyrrolidin-2-ylpyridine-3-carbaldehyde
CID 123459636
[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]boronic acid
CID 124671778
3-(3,4-dihydro-2H-pyrrol-2-yl)-5-pyrrolidin-2-ylpyridine
CID 163261196
3-bromo-5-pyrrolidin-2-ylpyridine;dihydrochloride
CID 155487206
oxalic acid;3-pyrrolidin-2-ylpyridine
CID 45156454
5-[(2S)-azetidin-2-yl]pyridine-3-carbonitrile
CID 55263477
3-methyl-5-[(2R)-piperidin-2-yl]pyridine
CID 96741558
3-methoxy-5-[(2R)-pyrrolidin-2-yl]pyridine
CID 130624742
3-bromo-5-piperidin-2-ylpyridine;dihydrochloride
CID 122198515

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid?
The IUPAC name of 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid (CID 131871135) is 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid?
The canonical SMILES for 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid is O=C(O)C#Cc1cncc([C@@H]2CCCN2)c1.
What is the InChIKey of 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid?
The InChIKey is PIMJWSMIYYRIDD-NSHDSACASA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)4-3-9-6-10(8-13-7-9)11-2-1-5-14-11/h6-8,11,14H,1-2,5H2,(H,15,16)/t11-/m0/s1.
What are the key properties of 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid?
3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid has a molecular weight of 216.24 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]prop-2-ynoic acid is sourced from PubChem (CID 131871135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).