tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H26BrNO4 — CID 23630653

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C[C@@H](c1ccc(Br)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO4/c1-8-15(13-9-11-14(20)12-10-13)21(16(22)24-18(2,3)4)17(23)25-19(5,6)7/h8-12,15H,1H2,2-7H3/t15-/m0/s1
InChIKeyDLUKSQDYRMAYPM-HNNXBMFYSA-N
MW412.32 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 23630653) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID23630653
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C[C@@H](c1ccc(Br)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO4/c1-8-15(13-9-11-14(20)12-10-13)21(16(22)24-18(2,3)4)17(23)25-19(5,6)7/h8-12,15H,1H2,2-7H3/t15-/m0/s1
InChIKeyDLUKSQDYRMAYPM-HNNXBMFYSA-N
XLogP5.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 25185789
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate
CID 25185507
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
CID 118509259
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 23630653) is tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C[C@@H](c1ccc(Br)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DLUKSQDYRMAYPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-8-15(13-9-11-14(20)12-10-13)21(16(22)24-18(2,3)4)17(23)25-19(5,6)7/h8-12,15H,1H2,2-7H3/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 412.32 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 23630653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).