(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate

C16H18N4O6 — CID 15086216

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)C[C@H]1Cn1cc[nH]c1=O
InChIInChI=1S/C16H18N4O6/c21-14-7-13(8-18-6-5-17-15(18)22)19(9-14)16(23)26-10-11-1-3-12(4-2-11)20(24)25/h1-6,13-14,21H,7-10H2,(H,17,22)/t13-,14+/m0/s1
InChIKeyRCZWHVQTARMPGW-UONOGXRCSA-N
MW362.34 g/mol
LogP0.86
Rot. Bonds5

About (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 15086216) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID15086216
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)C[C@H]1Cn1cc[nH]c1=O
InChIInChI=1S/C16H18N4O6/c21-14-7-13(8-18-6-5-17-15(18)22)19(9-14)16(23)26-10-11-1-3-12(4-2-11)20(24)25/h1-6,13-14,21H,7-10H2,(H,17,22)/t13-,14+/m0/s1
InChIKeyRCZWHVQTARMPGW-UONOGXRCSA-N
XLogP0.86
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 86744298
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57211123
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10831630
(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10621483
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 15086216) is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)C[C@H]1Cn1cc[nH]c1=O.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RCZWHVQTARMPGW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18N4O6/c21-14-7-13(8-18-6-5-17-15(18)22)19(9-14)16(23)26-10-11-1-3-12(4-2-11)20(24)25/h1-6,13-14,21H,7-10H2,(H,17,22)/t13-,14+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 362.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15086216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).