(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate

C19H22N6O6 — CID 141232803

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate
SMILESCc1nnc2n1CCN(C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C19H22N6O6/c1-12-20-21-17-10-22(6-7-23(12)17)18(27)16-8-15(26)9-24(16)19(28)31-11-13-2-4-14(5-3-13)25(29)30/h2-5,15-16,26H,6-11H2,1H3/t15-,16+/m1/s1
InChIKeyGXGKGKNXYWCEQW-CVEARBPZSA-N
MW430.42 g/mol
LogP0.61
Rot. Bonds4

About (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 141232803) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate
PubChem CID141232803
Molecular FormulaC19H22N6O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate
SMILESCc1nnc2n1CCN(C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C19H22N6O6/c1-12-20-21-17-10-22(6-7-23(12)17)18(27)16-8-15(26)9-24(16)19(28)31-11-13-2-4-14(5-3-13)25(29)30/h2-5,15-16,26H,6-11H2,1H3/t15-,16+/m1/s1
InChIKeyGXGKGKNXYWCEQW-CVEARBPZSA-N
XLogP0.61
TPSA143.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 86753701
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139800099
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate (CID 141232803) is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate is Cc1nnc2n1CCN(C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is GXGKGKNXYWCEQW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N6O6/c1-12-20-21-17-10-22(6-7-23(12)17)18(27)16-8-15(26)9-24(16)19(28)31-11-13-2-4-14(5-3-13)25(29)30/h2-5,15-16,26H,6-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 141232803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).