(2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide

C20H21BrN2O3 — CID 71727744

IUPAC(2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@](O)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H21BrN2O3/c1-20(26,14-6-3-2-4-7-14)19(25)23-13-5-8-17(23)18(24)22-16-11-9-15(21)10-12-16/h2-4,6-7,9-12,17,26H,5,8,13H2,1H3,(H,22,24)/t17-,20-/m0/s1
InChIKeySNCMVGNRDKPBOW-PXNSSMCTSA-N
MW417.30 g/mol
LogP3.29
Rot. Bonds4

About (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 71727744) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID71727744
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@](O)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H21BrN2O3/c1-20(26,14-6-3-2-4-7-14)19(25)23-13-5-8-17(23)18(24)22-16-11-9-15(21)10-12-16/h2-4,6-7,9-12,17,26H,5,8,13H2,1H3,(H,22,24)/t17-,20-/m0/s1
InChIKeySNCMVGNRDKPBOW-PXNSSMCTSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-hydroxy-3-phenyl-1,3-dihydro-2H-indol-2-one
CID 4256987
Indol-2-one, 5-bromo-3-hydroxy-3-(3-methylpiperidin-1-yl)-1,3-dihydro-
CID 6420242
5-bromo-3-hydroxy-3-(4-methyl-1-piperidinyl)-1H-indol-2-one
CID 2895217
5-bromo-1-butyl-3-hydroxy-3-phenyl-1,3-dihydro-2H-indol-2-one
CID 3603822
(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one
CID 162652525
N-(4-Bromophenyl)-2-hydroxy-2-phenylpentanamide
CID 38225
2-[4-[[2-(Diethylamino)acetyl]amino]phenyl]-2-hydroxy-2-phenylacetamide
CID 46226439
3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2995346
6-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 16002188
5-Bromo-1-ethyl-3-hydroxy-3-phenylindol-2-one
CID 11645649
4-Bromo-1-[2-(diethylamino)ethyl]-3-(3-fluorophenyl)-3-hydroxyindol-2-one
CID 9845080
4-Bromo-1-[2-(diethylamino)ethyl]-3-(2-fluorophenyl)-3-hydroxyindol-2-one
CID 12071509

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 71727744) is (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide is C[C@@](O)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SNCMVGNRDKPBOW-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-20(26,14-6-3-2-4-7-14)19(25)23-13-5-8-17(23)18(24)22-16-11-9-15(21)10-12-16/h2-4,6-7,9-12,17,26H,5,8,13H2,1H3,(H,22,24)/t17-,20-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71727744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).