benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate

C23H22BrNO3 — CID 139886115

IUPACbenzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C23H22BrNO3/c24-20-13-11-19(12-14-20)22(26)21(15-17-7-3-1-4-8-17)25-23(27)28-16-18-9-5-2-6-10-18/h1-14,21-22,26H,15-16H2,(H,25,27)/t21-,22+/m0/s1
InChIKeyXPWDYASQMYJROF-FCHUYYIVSA-N
MW440.34 g/mol
LogP5.02
Rot. Bonds7

About benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate

benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 139886115) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID139886115
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Namebenzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C23H22BrNO3/c24-20-13-11-19(12-14-20)22(26)21(15-17-7-3-1-4-8-17)25-23(27)28-16-18-9-5-2-6-10-18/h1-14,21-22,26H,15-16H2,(H,25,27)/t21-,22+/m0/s1
InChIKeyXPWDYASQMYJROF-FCHUYYIVSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate (CID 139886115) is benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is XPWDYASQMYJROF-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H22BrNO3/c24-20-13-11-19(12-14-20)22(26)21(15-17-7-3-1-4-8-17)25-23(27)28-16-18-9-5-2-6-10-18/h1-14,21-22,26H,15-16H2,(H,25,27)/t21-,22+/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 440.34 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139886115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).