(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

C18H21N3O3 — CID 162629508

IUPAC(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCc1cc(N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ncn1
InChIInChI=1S/C18H21N3O3/c1-13-9-16(20-12-19-13)21-8-7-18(17(23)24,15(22)11-21)10-14-5-3-2-4-6-14/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyHMJGQZKYKGCSJU-CRAIPNDOSA-N
MW327.38 g/mol
LogP1.67
Rot. Bonds4

About (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 162629508) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID162629508
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCc1cc(N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ncn1
InChIInChI=1S/C18H21N3O3/c1-13-9-16(20-12-19-13)21-8-7-18(17(23)24,15(22)11-21)10-14-5-3-2-4-6-14/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyHMJGQZKYKGCSJU-CRAIPNDOSA-N
XLogP1.67
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid (CID 162629508) is (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid is Cc1cc(N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ncn1.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is HMJGQZKYKGCSJU-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-9-16(20-12-19-13)21-8-7-18(17(23)24,15(22)11-21)10-14-5-3-2-4-6-14/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,23,24)/t15-,18-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 162629508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).