benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C28H24N2O5 — CID 76694205

IUPACbenzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H24N2O5/c31-26(24-13-7-15-30(24)28(33)34-18-19-8-2-1-3-9-19)29-22-12-6-11-20(16-22)23-17-21-10-4-5-14-25(21)35-27(23)32/h1-6,8-12,14,16-17,24H,7,13,15,18H2,(H,29,31)
InChIKeyYADNLXCIVDUJAB-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.20
Rot. Bonds5

About benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76694205) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID76694205
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Namebenzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H24N2O5/c31-26(24-13-7-15-30(24)28(33)34-18-19-8-2-1-3-9-19)29-22-12-6-11-20(16-22)23-17-21-10-4-5-14-25(21)35-27(23)32/h1-6,8-12,14,16-17,24H,7,13,15,18H2,(H,29,31)
InChIKeyYADNLXCIVDUJAB-UHFFFAOYSA-N
XLogP5.20
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 76694205) is benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YADNLXCIVDUJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-26(24-13-7-15-30(24)28(33)34-18-19-8-2-1-3-9-19)29-22-12-6-11-20(16-22)23-17-21-10-4-5-14-25(21)35-27(23)32/h1-6,8-12,14,16-17,24H,7,13,15,18H2,(H,29,31).
What are the key properties of benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76694205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).