(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid

C19H22N4O4 — CID 135094629

IUPAC(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
SMILESCNc1ncc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)cn1
InChIInChI=1S/C19H22N4O4/c1-20-18-21-10-14(11-22-18)16(25)23-8-7-19(17(26)27,15(24)12-23)9-13-5-3-2-4-6-13/h2-6,10-11,15,24H,7-9,12H2,1H3,(H,26,27)(H,20,21,22)/t15-,19-/m1/s1
InChIKeyLXTNPLJOYHFWGW-DNVCBOLYSA-N
MW370.41 g/mol
LogP1.04
Rot. Bonds5

About (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid

(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid (PubChem CID 135094629) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
PubChem CID135094629
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
SMILESCNc1ncc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)cn1
InChIInChI=1S/C19H22N4O4/c1-20-18-21-10-14(11-22-18)16(25)23-8-7-19(17(26)27,15(24)12-23)9-13-5-3-2-4-6-13/h2-6,10-11,15,24H,7-9,12H2,1H3,(H,26,27)(H,20,21,22)/t15-,19-/m1/s1
InChIKeyLXTNPLJOYHFWGW-DNVCBOLYSA-N
XLogP1.04
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(methylamino)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 165425488
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135112979
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid (CID 135094629) is (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid is CNc1ncc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)cn1.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is LXTNPLJOYHFWGW-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-20-18-21-10-14(11-22-18)16(25)23-8-7-19(17(26)27,15(24)12-23)9-13-5-3-2-4-6-13/h2-6,10-11,15,24H,7-9,12H2,1H3,(H,26,27)(H,20,21,22)/t15-,19-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135094629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).