(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide

C25H29N3O5 — CID 40964263

IUPAC(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)cc1
InChIInChI=1S/C25H29N3O5/c1-2-32-19-11-9-18(10-12-19)28-16-17(14-23(28)29)24(30)27-22-8-4-3-7-21(22)25(31)26-15-20-6-5-13-33-20/h3-4,7-12,17,20H,2,5-6,13-16H2,1H3,(H,26,31)(H,27,30)/t17-,20+/m0/s1
InChIKeyGIOADMPOYSAELP-FXAWDEMLSA-N
MW451.52 g/mol
LogP2.99
Rot. Bonds8

About (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide

(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 40964263) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID40964263
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)cc1
InChIInChI=1S/C25H29N3O5/c1-2-32-19-11-9-18(10-12-19)28-16-17(14-23(28)29)24(30)27-22-8-4-3-7-21(22)25(31)26-15-20-6-5-13-33-20/h3-4,7-12,17,20H,2,5-6,13-16H2,1H3,(H,26,31)(H,27,30)/t17-,20+/m0/s1
InChIKeyGIOADMPOYSAELP-FXAWDEMLSA-N
XLogP2.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-oxo-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1-phenylpyrrolidine-3-carboxamide
CID 9350768
(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 34749282
1-(3-chlorophenyl)-5-oxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 42953358
5-oxo-N-[4-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamoyl]phenyl]-1-phenylpyrrolidine-3-carboxamide
CID 17154021
1-(4-ethoxyphenyl)-5-oxo-N-[2-(2-phenylethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2955877
(3S)-N-(2-carbamoylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425511
1-(2-fluoro-4-methylphenyl)-5-oxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55607434
(3S)-1-(4-ethoxyphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1085389
(3S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 1273771
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
1-(4-ethoxyphenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2925121
1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 7215394

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide (CID 40964263) is (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is GIOADMPOYSAELP-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-2-32-19-11-9-18(10-12-19)28-16-17(14-23(28)29)24(30)27-22-8-4-3-7-21(22)25(31)26-15-20-6-5-13-33-20/h3-4,7-12,17,20H,2,5-6,13-16H2,1H3,(H,26,31)(H,27,30)/t17-,20+/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40964263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).