benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H25N3O6 — CID 23582815

IUPACbenzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(Oc2cc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H25N3O6/c1-18-7-5-10-22(13-18)35-23-15-20(14-21(16-23)29(32)33)27-25(30)24-11-6-12-28(24)26(31)34-17-19-8-3-2-4-9-19/h2-5,7-10,13-16,24H,6,11-12,17H2,1H3,(H,27,30)/t24-/m0/s1
InChIKeyHAUZBEUDKJLMRX-DEOSSOPVSA-N
MW475.50 g/mol
LogP5.44
Rot. Bonds7

About benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582815) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23582815
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namebenzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(Oc2cc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H25N3O6/c1-18-7-5-10-22(13-18)35-23-15-20(14-21(16-23)29(32)33)27-25(30)24-11-6-12-28(24)26(31)34-17-19-8-3-2-4-9-19/h2-5,7-10,13-16,24H,6,11-12,17H2,1H3,(H,27,30)/t24-/m0/s1
InChIKeyHAUZBEUDKJLMRX-DEOSSOPVSA-N
XLogP5.44
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
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'}

Analyze benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]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

benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582112
benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582747
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
phenyl (2S)-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 6543354

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582815) is benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cccc(Oc2cc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HAUZBEUDKJLMRX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-18-7-5-10-22(13-18)35-23-15-20(14-21(16-23)29(32)33)27-25(30)24-11-6-12-28(24)26(31)34-17-19-8-3-2-4-9-19/h2-5,7-10,13-16,24H,6,11-12,17H2,1H3,(H,27,30)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-(3-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).