[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate

C12H17NO3 — CID 132541644

IUPAC[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
SMILESCC(=O)OCC(C)(C)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H17NO3/c1-9(14)16-8-12(2,3)11(15)10-4-6-13-7-5-10/h4-7,11,15H,8H2,1-3H3/t11-/m0/s1
InChIKeyMUQQVCQRGANGLY-NSHDSACASA-N
MW223.27 g/mol
LogP1.70
Rot. Bonds4

About [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate

[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate (PubChem CID 132541644) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
PubChem CID132541644
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
SMILESCC(=O)OCC(C)(C)[C@@H](O)c1ccncc1
InChIInChI=1S/C12H17NO3/c1-9(14)16-8-12(2,3)11(15)10-4-6-13-7-5-10/h4-7,11,15H,8H2,1-3H3/t11-/m0/s1
InChIKeyMUQQVCQRGANGLY-NSHDSACASA-N
XLogP1.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-2,2-dimethyl-3-phenylpropyl) carbamate
CID 4639380
4-amino-3,3-dimethyl-4-pyridin-4-ylbutanoic acid
CID 116938337
2,2-difluoro-3-hydroxy-3-pyridin-4-ylpropanehydrazide
CID 14976002
tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
CID 165488428
5,5-dimethyl-3-pyridin-4-ylhexan-2-one
CID 102483354
2-methyl-2-nitro-1-pyridin-4-ylpropan-1-ol
CID 12946485
2-pyridin-4-ylbutanamide
CID 67405148
ethyl 3-oxo-2-pyridin-4-ylbutanoate
CID 54340511
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-hydroxy-2-methyl-1-pyridin-4-ylpropan-2-yl]acetamide
CID 97356874
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
CID 131972247
CID 154666148
CID 154666148

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate (CID 132541644) is [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate is CC(=O)OCC(C)(C)[C@@H](O)c1ccncc1.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate?
The InChIKey is MUQQVCQRGANGLY-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(14)16-8-12(2,3)11(15)10-4-6-13-7-5-10/h4-7,11,15H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate?
[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate has a molecular weight of 223.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate is sourced from PubChem (CID 132541644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).