tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate

C15H20BrNO3 — CID 139123161

IUPACtert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
SMILESC/C=C\O[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-5-10-19-13(11-6-8-12(16)9-7-11)17-14(18)20-15(2,3)4/h5-10,13H,1-4H3,(H,17,18)/b10-5-/t13-/m0/s1
InChIKeyWMSGWPMHESDYBD-PRFOUVDFSA-N
MW342.23 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate

tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate (PubChem CID 139123161) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
PubChem CID139123161
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
SMILESC/C=C\O[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-5-10-19-13(11-6-8-12(16)9-7-11)17-14(18)20-15(2,3)4/h5-10,13H,1-4H3,(H,17,18)/b10-5-/t13-/m0/s1
InChIKeyWMSGWPMHESDYBD-PRFOUVDFSA-N
XLogP4.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
methyl (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 11625436
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
CID 134835900
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate (CID 139123161) is tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate is C/C=C\O[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate?
The InChIKey is WMSGWPMHESDYBD-PRFOUVDFSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-5-10-19-13(11-6-8-12(16)9-7-11)17-14(18)20-15(2,3)4/h5-10,13H,1-4H3,(H,17,18)/b10-5-/t13-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate?
tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate has a molecular weight of 342.23 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate is sourced from PubChem (CID 139123161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).