tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate

C16H24BrNO4 — CID 122432663

IUPACtert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCC(O)CO)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO4/c1-16(2,3)22-15(21)18-14(9-8-13(20)10-19)11-4-6-12(17)7-5-11/h4-7,13-14,19-20H,8-10H2,1-3H3,(H,18,21)/t13?,14-/m1/s1
InChIKeyLZRBJYHXFLBGFC-ARLHGKGLSA-N
MW374.28 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate

tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate (PubChem CID 122432663) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
PubChem CID122432663
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Nametert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCC(O)CO)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO4/c1-16(2,3)22-15(21)18-14(9-8-13(20)10-19)11-4-6-12(17)7-5-11/h4-7,13-14,19-20H,8-10H2,1-3H3,(H,18,21)/t13?,14-/m1/s1
InChIKeyLZRBJYHXFLBGFC-ARLHGKGLSA-N
XLogP3.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate (CID 122432663) is tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCC(O)CO)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate?
The InChIKey is LZRBJYHXFLBGFC-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-16(2,3)22-15(21)18-14(9-8-13(20)10-19)11-4-6-12(17)7-5-11/h4-7,13-14,19-20H,8-10H2,1-3H3,(H,18,21)/t13?,14-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate?
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate has a molecular weight of 374.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate is sourced from PubChem (CID 122432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).