(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid

C13H14ClNO2 — CID 88542689

IUPAC(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid
SMILESC#CCC[C@@H](C(=O)O)[C@H](C)c1ccc(Cl)nc1
InChIInChI=1S/C13H14ClNO2/c1-3-4-5-11(13(16)17)9(2)10-6-7-12(14)15-8-10/h1,6-9,11H,4-5H2,2H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyDGMXHVVEUBVERE-MWLCHTKSSA-N
MW251.71 g/mol
LogP2.95
Rot. Bonds5

About (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid

(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid (PubChem CID 88542689) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid
PubChem CID88542689
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid
SMILESC#CCC[C@@H](C(=O)O)[C@H](C)c1ccc(Cl)nc1
InChIInChI=1S/C13H14ClNO2/c1-3-4-5-11(13(16)17)9(2)10-6-7-12(14)15-8-10/h1,6-9,11H,4-5H2,2H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyDGMXHVVEUBVERE-MWLCHTKSSA-N
XLogP2.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid with MolForge

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Related Compounds

6-chloro-2-(6-chloro-3-pyridinyl)hexanoic acid
CID 58110161
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
3-(6-chloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823447
methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate
CID 88542691
N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine
CID 173486819
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid
CID 118003770
S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
CID 87319082
(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid
CID 122674358
N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
CID 115776759
2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid
CID 86615151
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid?
The IUPAC name of (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid (CID 88542689) is (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid?
The canonical SMILES for (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid is C#CCC[C@@H](C(=O)O)[C@H](C)c1ccc(Cl)nc1.
What is the InChIKey of (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid?
The InChIKey is DGMXHVVEUBVERE-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-4-5-11(13(16)17)9(2)10-6-7-12(14)15-8-10/h1,6-9,11H,4-5H2,2H3,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid?
(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid has a molecular weight of 251.71 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid is sourced from PubChem (CID 88542689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).