tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate

C18H26BrNO2 — CID 135076112

IUPACtert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate
SMILESC/C=C\[C@H](CC)N(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO2/c1-6-10-15(7-2)20(17(21)22-18(3,4)5)13-14-11-8-9-12-16(14)19/h6,8-12,15H,7,13H2,1-5H3/b10-6-/t15-/m0/s1
InChIKeyAKBJPAMYPJYWRD-MLBQELRYSA-N
MW368.32 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate

tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate (PubChem CID 135076112) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate
PubChem CID135076112
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Nametert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate
SMILESC/C=C\[C@H](CC)N(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO2/c1-6-10-15(7-2)20(17(21)22-18(3,4)5)13-14-11-8-9-12-16(14)19/h6,8-12,15H,7,13H2,1-5H3/b10-6-/t15-/m0/s1
InChIKeyAKBJPAMYPJYWRD-MLBQELRYSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 18671422
tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118318074
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
N-[(2-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 55102721
tert-butyl N-[(2-bromophenyl)methyl]-N-(imidazo[1,2-a]pyridine-2-carbonyl)carbamate
CID 45277867
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate (CID 135076112) is tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate is C/C=C\[C@H](CC)N(Cc1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate?
The InChIKey is AKBJPAMYPJYWRD-MLBQELRYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-6-10-15(7-2)20(17(21)22-18(3,4)5)13-14-11-8-9-12-16(14)19/h6,8-12,15H,7,13H2,1-5H3/b10-6-/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate?
tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate has a molecular weight of 368.32 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate is sourced from PubChem (CID 135076112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).