3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C12H15ClN2O2 — CID 169108974

IUPAC3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)nc1)[C@H]1CCNC1
InChIInChI=1S/C12H15ClN2O2/c13-11-2-1-8(6-15-11)5-10(12(16)17)9-3-4-14-7-9/h1-2,6,9-10,14H,3-5,7H2,(H,16,17)/t9-,10?/m0/s1
InChIKeyVMKWWRYFJIWLDX-RGURZIINSA-N
MW254.72 g/mol
LogP1.59
Rot. Bonds4

About 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid

3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 169108974) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID169108974
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)nc1)[C@H]1CCNC1
InChIInChI=1S/C12H15ClN2O2/c13-11-2-1-8(6-15-11)5-10(12(16)17)9-3-4-14-7-9/h1-2,6,9-10,14H,3-5,7H2,(H,16,17)/t9-,10?/m0/s1
InChIKeyVMKWWRYFJIWLDX-RGURZIINSA-N
XLogP1.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 177372813
3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775246
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775041
2-chloro-5-[[(S)-[(3S)-pyrrolidin-3-yl]sulfinyl]methyl]pyridine
CID 97163603
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
2-[(3S)-pyrrolidin-3-yl]butanoic acid
CID 166105507
(2S)-2-[(3R)-pyrrolidin-3-yl]butanoic acid
CID 96735707

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 169108974) is 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)C(Cc1ccc(Cl)nc1)[C@H]1CCNC1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is VMKWWRYFJIWLDX-RGURZIINSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-11-2-1-8(6-15-11)5-10(12(16)17)9-3-4-14-7-9/h1-2,6,9-10,14H,3-5,7H2,(H,16,17)/t9-,10?/m0/s1.
What are the key properties of 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 254.72 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 169108974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).