benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate

C16H17NO3 — CID 167031341

IUPACbenzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate
SMILESCC(C)(O)c1ccnc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c1-16(2,19)13-8-9-17-14(10-13)15(18)20-11-12-6-4-3-5-7-12/h3-10,19H,11H2,1-2H3
InChIKeyUCKUBSMXPHJFKP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.67
Rot. Bonds4

About benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate

benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate (PubChem CID 167031341) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate
PubChem CID167031341
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namebenzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate
SMILESCC(C)(O)c1ccnc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c1-16(2,19)13-8-9-17-14(10-13)15(18)20-11-12-6-4-3-5-7-12/h3-10,19H,11H2,1-2H3
InChIKeyUCKUBSMXPHJFKP-UHFFFAOYSA-N
XLogP2.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]carbamate
CID 167736278
(4-phenylphenyl)methyl pyridine-2-carboxylate
CID 7477623
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
bis(2-phenylethyl) pyridine-2,4-dicarboxylate
CID 69102039
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate?
The IUPAC name of benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate (CID 167031341) is benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate is CC(C)(O)c1ccnc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate?
The InChIKey is UCKUBSMXPHJFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,19)13-8-9-17-14(10-13)15(18)20-11-12-6-4-3-5-7-12/h3-10,19H,11H2,1-2H3.
What are the key properties of benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate?
benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 167031341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).