(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate

C24H25N5O10 — CID 18657859

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C(NC1C(=O)NCC1[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O10/c30-18-9-20(27(11-18)24(33)39-13-15-3-7-17(8-4-15)29(36)37)19-10-25-22(31)21(19)26-23(32)38-12-14-1-5-16(6-2-14)28(34)35/h1-8,18-21,30H,9-13H2,(H,25,31)(H,26,32)/t18-,19?,20+,21?/m1/s1
InChIKeyWHZDLAZBKWHRDL-OSIBBQKWSA-N
MW543.49 g/mol
LogP1.62
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 18657859) has the molecular formula C24H25N5O10 and a molecular weight of 543.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
PubChem CID18657859
Molecular FormulaC24H25N5O10
Molecular Weight543.49 g/mol
Exact Mass543.16
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C(NC1C(=O)NCC1[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O10/c30-18-9-20(27(11-18)24(33)39-13-15-3-7-17(8-4-15)29(36)37)19-10-25-22(31)21(19)26-23(32)38-12-14-1-5-16(6-2-14)28(34)35/h1-8,18-21,30H,9-13H2,(H,25,31)(H,26,32)/t18-,19?,20+,21?/m1/s1
InChIKeyWHZDLAZBKWHRDL-OSIBBQKWSA-N
XLogP1.62
TPSA203.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10831630
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]pyrrolidine-1-carboxylate
CID 11800078
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(4-nitrophenyl)methyl (2S,4R)-2-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate (CID 18657859) is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate is O=C(NC1C(=O)NCC1[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is WHZDLAZBKWHRDL-OSIBBQKWSA-N. The full InChI is InChI=1S/C24H25N5O10/c30-18-9-20(27(11-18)24(33)39-13-15-3-7-17(8-4-15)29(36)37)19-10-25-22(31)21(19)26-23(32)38-12-14-1-5-16(6-2-14)28(34)35/h1-8,18-21,30H,9-13H2,(H,25,31)(H,26,32)/t18-,19?,20+,21?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 543.49 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18657859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).