(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate

C24H26N4O9 — CID 10673368

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC[C@@H]([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H26N4O9/c29-21-11-22(26(13-21)24(31)37-15-17-3-7-20(8-4-17)28(34)35)18-9-10-25(12-18)23(30)36-14-16-1-5-19(6-2-16)27(32)33/h1-8,18,21-22,29H,9-15H2/t18-,21-,22+/m1/s1
InChIKeyYMOBPAIQGKBJBI-QIJUGHKUSA-N
MW514.49 g/mol
LogP3.23
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 10673368) has the molecular formula C24H26N4O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
PubChem CID10673368
Molecular FormulaC24H26N4O9
Molecular Weight514.49 g/mol
Exact Mass514.17
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC[C@@H]([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H26N4O9/c29-21-11-22(26(13-21)24(31)37-15-17-3-7-20(8-4-17)28(34)35)18-9-10-25(12-18)23(30)36-14-16-1-5-19(6-2-16)27(32)33/h1-8,18,21-22,29H,9-15H2/t18-,21-,22+/m1/s1
InChIKeyYMOBPAIQGKBJBI-QIJUGHKUSA-N
XLogP3.23
TPSA165.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 53.23
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'}

Analyze (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10831630
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657831
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15200292
(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-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 18657859
(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
CID 139463055

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate (CID 10673368) is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CC[C@@H]([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is YMOBPAIQGKBJBI-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H26N4O9/c29-21-11-22(26(13-21)24(31)37-15-17-3-7-20(8-4-17)28(34)35)18-9-10-25(12-18)23(30)36-14-16-1-5-19(6-2-16)27(32)33/h1-8,18,21-22,29H,9-15H2/t18-,21-,22+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 514.49 g/mol, XLogP of 3.23, 7 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-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10673368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).