tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate

C17H22BrNO4 — CID 166445373

IUPACtert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C\c1cccc(Br)c1C1OCCO1
InChIInChI=1S/C17H22BrNO4/c1-17(2,3)23-16(20)19-9-5-7-12-6-4-8-13(18)14(12)15-21-10-11-22-15/h4-8,15H,9-11H2,1-3H3,(H,19,20)/b7-5-
InChIKeyFIDHWJQUAAANNC-ALCCZGGFSA-N
MW384.27 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate

tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate (PubChem CID 166445373) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
PubChem CID166445373
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nametert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C\c1cccc(Br)c1C1OCCO1
InChIInChI=1S/C17H22BrNO4/c1-17(2,3)23-16(20)19-9-5-7-12-6-4-8-13(18)14(12)15-21-10-11-22-15/h4-8,15H,9-11H2,1-3H3,(H,19,20)/b7-5-
InChIKeyFIDHWJQUAAANNC-ALCCZGGFSA-N
XLogP4.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169468204
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
tert-butyl N-[3-(4-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169466990
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698
tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
CID 169468312
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
tert-butyl N-[3-(3-ethoxy-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169468789
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate (CID 166445373) is tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C\c1cccc(Br)c1C1OCCO1.
What is the InChIKey of tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate?
The InChIKey is FIDHWJQUAAANNC-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-17(2,3)23-16(20)19-9-5-7-12-6-4-8-13(18)14(12)15-21-10-11-22-15/h4-8,15H,9-11H2,1-3H3,(H,19,20)/b7-5-.
What are the key properties of tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate has a molecular weight of 384.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 166445373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).