ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate

C31H40N2O5 — CID 23737411

IUPACethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(C)C(C(=O)NCc2ccc(OC)cc2)N(C(=O)CCC2CCCC2)C1c1ccccc1
InChIInChI=1S/C31H40N2O5/c1-4-38-31(36)27-21(2)28(30(35)32-20-23-14-17-25(37-3)18-15-23)33(29(27)24-12-6-5-7-13-24)26(34)19-16-22-10-8-9-11-22/h5-7,12-15,17-18,21-22,27-29H,4,8-11,16,19-20H2,1-3H3,(H,32,35)
InChIKeyHSVFFOSATUEYSY-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.05
Rot. Bonds10

About ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate

ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 23737411) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID23737411
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Nameethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(C)C(C(=O)NCc2ccc(OC)cc2)N(C(=O)CCC2CCCC2)C1c1ccccc1
InChIInChI=1S/C31H40N2O5/c1-4-38-31(36)27-21(2)28(30(35)32-20-23-14-17-25(37-3)18-15-23)33(29(27)24-12-6-5-7-13-24)26(34)19-16-22-10-8-9-11-22/h5-7,12-15,17-18,21-22,27-29H,4,8-11,16,19-20H2,1-3H3,(H,32,35)
InChIKeyHSVFFOSATUEYSY-UHFFFAOYSA-N
XLogP5.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 23847756
ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23739541
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
methyl 2,4-diphenyl-1-(2-phenylacetyl)-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 23905057
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate (CID 23737411) is ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1C(C)C(C(=O)NCc2ccc(OC)cc2)N(C(=O)CCC2CCCC2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is HSVFFOSATUEYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-4-38-31(36)27-21(2)28(30(35)32-20-23-14-17-25(37-3)18-15-23)33(29(27)24-12-6-5-7-13-24)26(34)19-16-22-10-8-9-11-22/h5-7,12-15,17-18,21-22,27-29H,4,8-11,16,19-20H2,1-3H3,(H,32,35).
What are the key properties of ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate?
ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23737411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).