(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid

C12H12ClNO3 — CID 122674358

IUPAC(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)[C@H](O)c1cnc(Cl)c(C)c1
InChIInChI=1S/C12H12ClNO3/c1-3-4-9(12(16)17)10(15)8-5-7(2)11(13)14-6-8/h1,5-6,9-10,15H,4H2,2H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyIOSBNRRRLYQBNM-NXEZZACHSA-N
MW253.68 g/mol
LogP1.80
Rot. Bonds4

About (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid

(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid (PubChem CID 122674358) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid
PubChem CID122674358
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)[C@H](O)c1cnc(Cl)c(C)c1
InChIInChI=1S/C12H12ClNO3/c1-3-4-9(12(16)17)10(15)8-5-7(2)11(13)14-6-8/h1,5-6,9-10,15H,4H2,2H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyIOSBNRRRLYQBNM-NXEZZACHSA-N
XLogP1.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
(1S,2R)-2-amino-1-(6-chloro-5-methyl-3-pyridinyl)propan-1-ol
CID 131124378
4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
N-(6-chloro-5-methyl-3-pyridinyl)hept-6-ynamide
CID 103908930
(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid
CID 88542689
(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid
CID 118003770
3-(6-chloro-4-methyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823685
1-(4-chloro-3-methylphenyl)but-3-yn-1-ol
CID 115840154
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
N-(6-chloro-5-methyl-3-pyridinyl)-3,3-dimethylbutanamide
CID 103730445
5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylic acid
CID 170828477

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid?
The IUPAC name of (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid (CID 122674358) is (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid.
What is the SMILES notation for (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid?
The canonical SMILES for (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid is C#CC[C@@H](C(=O)O)[C@H](O)c1cnc(Cl)c(C)c1.
What is the InChIKey of (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid?
The InChIKey is IOSBNRRRLYQBNM-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-4-9(12(16)17)10(15)8-5-7(2)11(13)14-6-8/h1,5-6,9-10,15H,4H2,2H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid?
(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid has a molecular weight of 253.68 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid is sourced from PubChem (CID 122674358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).