tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate

C19H25BrN2O3 — CID 163210338

IUPACtert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate
SMILESC=C(C(=O)N1CCCC1)c1ccc(Br)cc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrN2O3/c1-13(17(23)22-10-6-7-11-22)15-9-8-14(20)12-16(15)21(5)18(24)25-19(2,3)4/h8-9,12H,1,6-7,10-11H2,2-5H3
InChIKeyCHZDJRBLNBRVSZ-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate

tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate (PubChem CID 163210338) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate
PubChem CID163210338
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Nametert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate
SMILESC=C(C(=O)N1CCCC1)c1ccc(Br)cc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrN2O3/c1-13(17(23)22-10-6-7-11-22)15-9-8-14(20)12-16(15)21(5)18(24)25-19(2,3)4/h8-9,12H,1,6-7,10-11H2,2-5H3
InChIKeyCHZDJRBLNBRVSZ-UHFFFAOYSA-N
XLogP4.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
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tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
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CID 56568100
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CID 122439233
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate
CID 135080135
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride
CID 169430160
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate (CID 163210338) is tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate is C=C(C(=O)N1CCCC1)c1ccc(Br)cc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is CHZDJRBLNBRVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-13(17(23)22-10-6-7-11-22)15-9-8-14(20)12-16(15)21(5)18(24)25-19(2,3)4/h8-9,12H,1,6-7,10-11H2,2-5H3.
What are the key properties of tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 409.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 163210338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).