(2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid

C18H19NO4 — CID 154796006

IUPAC(2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid
SMILESCc1ccc(-c2cncc([C@@H]3OCC[C@H]3C(=O)O)c2)c(CO)c1
InChIInChI=1S/C18H19NO4/c1-11-2-3-15(14(6-11)10-20)12-7-13(9-19-8-12)17-16(18(21)22)4-5-23-17/h2-3,6-9,16-17,20H,4-5,10H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyUVEJZMQSDDZBNU-SJORKVTESA-N
MW313.35 g/mol
LogP2.71
Rot. Bonds4

About (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid

(2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid (PubChem CID 154796006) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid
PubChem CID154796006
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid
SMILESCc1ccc(-c2cncc([C@@H]3OCC[C@H]3C(=O)O)c2)c(CO)c1
InChIInChI=1S/C18H19NO4/c1-11-2-3-15(14(6-11)10-20)12-7-13(9-19-8-12)17-16(18(21)22)4-5-23-17/h2-3,6-9,16-17,20H,4-5,10H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyUVEJZMQSDDZBNU-SJORKVTESA-N
XLogP2.71
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-pyridinyl]oxolane-3-carboxylic acid
CID 136588272
2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid
CID 105411654
(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 124681119
2-(4-cyclopropylphenyl)oxolane-3-carboxylic acid
CID 79978253
2-(3,5-difluorophenyl)oxolane-3-carboxylic acid
CID 106534410
(2R,3R)-2-(5-bromo-3-pyridinyl)oxolane-3-carboxamide
CID 166243845
2-(2,5-dimethylphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 79759578
(2R,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 124680941
(2R,3R)-2-(2-methylpyrazol-3-yl)-N-[(5-methyl-3-pyridinyl)methyl]oxolane-3-carboxamide
CID 128966406
2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid
CID 79367840
(2R,3R)-N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-phenyloxolane-3-carboxamide
CID 136586841
5-[2-(hydroxymethyl)phenyl]pyridine-3-carboxylic acid
CID 53222723

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid (CID 154796006) is (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid is Cc1ccc(-c2cncc([C@@H]3OCC[C@H]3C(=O)O)c2)c(CO)c1.
What is the InChIKey of (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid?
The InChIKey is UVEJZMQSDDZBNU-SJORKVTESA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-2-3-15(14(6-11)10-20)12-7-13(9-19-8-12)17-16(18(21)22)4-5-23-17/h2-3,6-9,16-17,20H,4-5,10H2,1H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid?
(2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[5-[2-(hydroxymethyl)-4-methylphenyl]-3-pyridinyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 154796006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).