1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate

C17H26BrNO5 — CID 177204963

IUPAC1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate
SMILESC/C(O)=C\OCCNC(=O)OC(C)(C)C.COc1cccc(Br)c1
InChIInChI=1S/C10H19NO4.C7H7BrO/c1-8(12)7-14-6-5-11-9(13)15-10(2,3)4;1-9-7-4-2-3-6(8)5-7/h7,12H,5-6H2,1-4H3,(H,11,13);2-5H,1H3/b8-7+;
InChIKeyFZGSIALIFANKRB-USRGLUTNSA-N
MW404.30 g/mol
LogP4.40
Rot. Bonds5

About 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate

1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate (PubChem CID 177204963) has the molecular formula C17H26BrNO5 and a molecular weight of 404.30 g/mol. Its IUPAC name is 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate.

Molecular Properties

Compound Name1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate
PubChem CID177204963
Molecular FormulaC17H26BrNO5
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate
SMILESC/C(O)=C\OCCNC(=O)OC(C)(C)C.COc1cccc(Br)c1
InChIInChI=1S/C10H19NO4.C7H7BrO/c1-8(12)7-14-6-5-11-9(13)15-10(2,3)4;1-9-7-4-2-3-6(8)5-7/h7,12H,5-6H2,1-4H3,(H,11,13);2-5H,1H3/b8-7+;
InChIKeyFZGSIALIFANKRB-USRGLUTNSA-N
XLogP4.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
CID 121274883
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate
CID 46423513
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate?
The IUPAC name of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate (CID 177204963) is 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate.
What is the SMILES notation for 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate?
The canonical SMILES for 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate is C/C(O)=C\OCCNC(=O)OC(C)(C)C.COc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate?
The InChIKey is FZGSIALIFANKRB-USRGLUTNSA-N. The full InChI is InChI=1S/C10H19NO4.C7H7BrO/c1-8(12)7-14-6-5-11-9(13)15-10(2,3)4;1-9-7-4-2-3-6(8)5-7/h7,12H,5-6H2,1-4H3,(H,11,13);2-5H,1H3/b8-7+;.
What are the key properties of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate?
1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate has a molecular weight of 404.30 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate is sourced from PubChem (CID 177204963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).