benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate

C25H23N3O6 — CID 91552658

IUPACbenzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(C1CCCN1C(=O)OCc1ccccc1)N(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C25H23N3O6/c29-24(23-12-7-17-26(23)25(30)33-18-19-8-3-1-4-9-19)27(20-10-5-2-6-11-20)34-22-15-13-21(14-16-22)28(31)32/h1-6,8-11,13-16,23H,7,12,17-18H2
InChIKeyCVQCFFQQTYEUEK-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.72
Rot. Bonds7

About benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91552658) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID91552658
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Namebenzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(C1CCCN1C(=O)OCc1ccccc1)N(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C25H23N3O6/c29-24(23-12-7-17-26(23)25(30)33-18-19-8-3-1-4-9-19)27(20-10-5-2-6-11-20)34-22-15-13-21(14-16-22)28(31)32/h1-6,8-11,13-16,23H,7,12,17-18H2
InChIKeyCVQCFFQQTYEUEK-UHFFFAOYSA-N
XLogP4.72
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
benzyl 2-[(3-hydroxyphenyl)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 90904602
benzyl 2-nitropiperidine-1-carboxylate
CID 69325124
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70051616
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91448532
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 92653637

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate (CID 91552658) is benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate is O=C(C1CCCN1C(=O)OCc1ccccc1)N(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CVQCFFQQTYEUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c29-24(23-12-7-17-26(23)25(30)33-18-19-8-3-1-4-9-19)27(20-10-5-2-6-11-20)34-22-15-13-21(14-16-22)28(31)32/h1-6,8-11,13-16,23H,7,12,17-18H2.
What are the key properties of benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91552658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).