tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate

C17H24BrNO3 — CID 153448498

IUPACtert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C=C/c1ccc(Br)cc1)CCCO
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-15(5-4-12-20)11-8-13-6-9-14(18)10-7-13/h6-11,15,20H,4-5,12H2,1-3H3,(H,19,21)/b11-8+
InChIKeyCLCWSLDDNQEMGN-DHZHZOJOSA-N
MW370.29 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate

tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate (PubChem CID 153448498) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate
PubChem CID153448498
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C=C/c1ccc(Br)cc1)CCCO
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-15(5-4-12-20)11-8-13-6-9-14(18)10-7-13/h6-11,15,20H,4-5,12H2,1-3H3,(H,19,21)/b11-8+
InChIKeyCLCWSLDDNQEMGN-DHZHZOJOSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900413
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
tert-butyl N-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 130003566
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
CID 72659497
tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate (CID 153448498) is tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate is CC(C)(C)OC(=O)NC(/C=C/c1ccc(Br)cc1)CCCO.
What is the InChIKey of tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate?
The InChIKey is CLCWSLDDNQEMGN-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-15(5-4-12-20)11-8-13-6-9-14(18)10-7-13/h6-11,15,20H,4-5,12H2,1-3H3,(H,19,21)/b11-8+.
What are the key properties of tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate?
tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate is sourced from PubChem (CID 153448498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).