(2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C13H17BrN2O3 — CID 176976924

IUPAC(2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](CO)c1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C13H17BrN2O3/c14-9-3-1-8(2-4-9)12(7-17)16-13(19)11-5-10(18)6-15-11/h1-4,10-12,15,17-18H,5-7H2,(H,16,19)/t10-,11+,12+/m1/s1
InChIKeyWOWIUABYSMWGJO-WOPDTQHZSA-N
MW329.19 g/mol
LogP0.32
Rot. Bonds4

About (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976924) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID176976924
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](CO)c1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C13H17BrN2O3/c14-9-3-1-8(2-4-9)12(7-17)16-13(19)11-5-10(18)6-15-11/h1-4,10-12,15,17-18H,5-7H2,(H,16,19)/t10-,11+,12+/m1/s1
InChIKeyWOWIUABYSMWGJO-WOPDTQHZSA-N
XLogP0.32
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43705008
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 114010288
(2S)-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175942468
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
N-[1-(3-bromophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43699119
N-[1-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702940
(2R,4R)-N-[(2R)-1-(3-bromophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 125138536
N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 107863284
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 170156064
N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438638
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976924) is (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(N[C@@H](CO)c1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is WOWIUABYSMWGJO-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-9-3-1-8(2-4-9)12(7-17)16-13(19)11-5-10(18)6-15-11/h1-4,10-12,15,17-18H,5-7H2,(H,16,19)/t10-,11+,12+/m1/s1.
What are the key properties of (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 329.19 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).