(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide

C22H24N2O5S — CID 51727389

IUPAC(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C22H24N2O5S/c25-21-12-17(13-24(21)19-10-11-30(27,28)15-19)22(26)23-18-6-8-20(9-7-18)29-14-16-4-2-1-3-5-16/h1-9,17,19H,10-15H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyDWFBHLHENSKVNF-PKOBYXMFSA-N
MW428.51 g/mol
LogP2.24
Rot. Bonds6

About (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 51727389) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID51727389
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C22H24N2O5S/c25-21-12-17(13-24(21)19-10-11-30(27,28)15-19)22(26)23-18-6-8-20(9-7-18)29-14-16-4-2-1-3-5-16/h1-9,17,19H,10-15H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyDWFBHLHENSKVNF-PKOBYXMFSA-N
XLogP2.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
5-oxo-1-phenyl-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 17080562
1-cycloheptyl-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 113185562
N-(3-acetylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184838
(3R)-1-cyclohexyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084043
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97015464
(3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrrolidine-3-carboxamide
CID 51953771
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
N-(2,4-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184833
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184809
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 9365166
N-[4-(4-phenylmethoxyanilino)phenyl]cyclopropanecarboxamide
CID 112988911

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide (CID 51727389) is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is DWFBHLHENSKVNF-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H24N2O5S/c25-21-12-17(13-24(21)19-10-11-30(27,28)15-19)22(26)23-18-6-8-20(9-7-18)29-14-16-4-2-1-3-5-16/h1-9,17,19H,10-15H2,(H,23,26)/t17-,19+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide?
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51727389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).