benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate

C18H19BrN2O3 — CID 144533112

IUPACbenzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate
SMILESCC(N)/C(NC(=O)OCc1ccccc1)=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3/c1-12(20)16(17(22)14-7-9-15(19)10-8-14)21-18(23)24-11-13-5-3-2-4-6-13/h2-10,12,22H,11,20H2,1H3,(H,21,23)/b17-16+
InChIKeyWEEDANJHRCPHKO-WUKNDPDISA-N
MW391.27 g/mol
LogP3.95
Rot. Bonds5

About benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate

benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate (PubChem CID 144533112) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate
PubChem CID144533112
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namebenzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate
SMILESCC(N)/C(NC(=O)OCc1ccccc1)=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3/c1-12(20)16(17(22)14-7-9-15(19)10-8-14)21-18(23)24-11-13-5-3-2-4-6-13/h2-10,12,22H,11,20H2,1H3,(H,21,23)/b17-16+
InChIKeyWEEDANJHRCPHKO-WUKNDPDISA-N
XLogP3.95
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369
benzyl 4-bromobenzoate
CID 603177
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489
benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate
CID 67860655
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
benzyl (2S)-2-aminopropanoate
CID 726858
bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate
CID 70485700
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
4-bromo-N-phenylmethoxybenzamide
CID 41450559

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate (CID 144533112) is benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate is CC(N)/C(NC(=O)OCc1ccccc1)=C(\O)c1ccc(Br)cc1.
What is the InChIKey of benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate?
The InChIKey is WEEDANJHRCPHKO-WUKNDPDISA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12(20)16(17(22)14-7-9-15(19)10-8-14)21-18(23)24-11-13-5-3-2-4-6-13/h2-10,12,22H,11,20H2,1H3,(H,21,23)/b17-16+.
What are the key properties of benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate?
benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate has a molecular weight of 391.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-3-amino-1-(4-bromophenyl)-1-hydroxybut-1-en-2-yl]carbamate is sourced from PubChem (CID 144533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).