(2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid

C20H23ClN4O4 — CID 90283616

IUPAC(2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESO=C(NCc1nccnc1Cl)[C@@H]1CC[C@@](CO)(Cc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C20H23ClN4O4/c21-17-16(22-8-9-23-17)11-24-18(27)15-6-7-20(13-26,25(12-15)19(28)29)10-14-4-2-1-3-5-14/h1-5,8-9,15,26H,6-7,10-13H2,(H,24,27)(H,28,29)/t15-,20+/m1/s1
InChIKeyDPCONVBOEZJYGV-QRWLVFNGSA-N
MW418.88 g/mol
LogP2.11
Rot. Bonds6

About (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid

(2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 90283616) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid
PubChem CID90283616
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name(2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESO=C(NCc1nccnc1Cl)[C@@H]1CC[C@@](CO)(Cc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C20H23ClN4O4/c21-17-16(22-8-9-23-17)11-24-18(27)15-6-7-20(13-26,25(12-15)19(28)29)10-14-4-2-1-3-5-14/h1-5,8-9,15,26H,6-7,10-13H2,(H,24,27)(H,28,29)/t15-,20+/m1/s1
InChIKeyDPCONVBOEZJYGV-QRWLVFNGSA-N
XLogP2.11
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(3-chloropyrazin-2-yl)methyl]-1-methylpiperidine-3-carboxamide
CID 168934298
(3-chloropyrazin-2-yl)methanamine;N-[(3-chloropyrazin-2-yl)methyl]cyclopropanecarboxamide
CID 157428189
cis-methyl (1R,3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]cyclopentane-1-carboxylate
CID 121454905
N-[(3-chloropyrazin-2-yl)methyl]-2,3,3-trimethyl-1-oxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-7-carboxamide
CID 121456295
(7S,9aS)-N-[(3-chloropyrazin-2-yl)methyl]-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxamide
CID 90283177
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
CID 161175121
3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid
CID 121455847
2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
CID 135314682
N-benzylcyclobutanecarboxamide
CID 730128
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 167988720
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 59396553

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid (CID 90283616) is (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid is O=C(NCc1nccnc1Cl)[C@@H]1CC[C@@](CO)(Cc2ccccc2)N(C(=O)O)C1.
What is the InChIKey of (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The InChIKey is DPCONVBOEZJYGV-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c21-17-16(22-8-9-23-17)11-24-18(27)15-6-7-20(13-26,25(12-15)19(28)29)10-14-4-2-1-3-5-14/h1-5,8-9,15,26H,6-7,10-13H2,(H,24,27)(H,28,29)/t15-,20+/m1/s1.
What are the key properties of (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
(2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 418.88 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzyl-5-[(3-chloropyrazin-2-yl)methylcarbamoyl]-2-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90283616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).