benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C21H22N2O5 — CID 4281974

IUPACbenzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O5/c1-27-20(25)16-9-11-17(12-10-16)22-19(24)18-8-5-13-23(18)21(26)28-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,24)
InChIKeyXUCYOEAFQHZINS-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.21
Rot. Bonds5

About benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 4281974) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID4281974
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namebenzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O5/c1-27-20(25)16-9-11-17(12-10-16)22-19(24)18-8-5-13-23(18)21(26)28-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,24)
InChIKeyXUCYOEAFQHZINS-UHFFFAOYSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 4281974) is benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XUCYOEAFQHZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-20(25)16-9-11-17(12-10-16)22-19(24)18-8-5-13-23(18)21(26)28-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,24).
What are the key properties of benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4281974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).