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

C12H15BrN2O2 — CID 121231100

IUPAC(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C12H15BrN2O2/c13-9-3-1-8(2-4-9)6-15-12(17)11-5-10(16)7-14-11/h1-4,10-11,14,16H,5-7H2,(H,15,17)/t10-,11+/m1/s1
InChIKeyWOSQIJYMIZZWNX-MNOVXSKESA-N
MW299.17 g/mol
LogP0.79
Rot. Bonds3

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

(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 121231100) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID121231100
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C12H15BrN2O2/c13-9-3-1-8(2-4-9)6-15-12(17)11-5-10(16)7-14-11/h1-4,10-11,14,16H,5-7H2,(H,15,17)/t10-,11+/m1/s1
InChIKeyWOSQIJYMIZZWNX-MNOVXSKESA-N
XLogP0.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
4-hydroxy-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119716379
4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 61240025
(2S,4R)-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 170699848
4-hydroxy-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119701214
(2R,4R)-N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587754
(2R,4S)-4-hydroxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138990
4-hydroxy-N-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 114332340
(2R,4S)-4-hydroxy-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124688746
(2R,4R)-4-hydroxy-N-[[4-(2-methoxyphenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 124685831

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 121231100) is (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is WOSQIJYMIZZWNX-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-9-3-1-8(2-4-9)6-15-12(17)11-5-10(16)7-14-11/h1-4,10-11,14,16H,5-7H2,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 299.17 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 121231100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).