2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan

C30H35BrN2O6 — CID 157326683

IUPAC2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan
SMILESCC(C)(Br)C(=O)NOCc1ccccc1.CC1(C)C(=O)N(OCc2ccccc2)C2C=CC1O2.c1ccoc1
InChIInChI=1S/C15H17NO3.C11H14BrNO2.C4H4O/c1-15(2)12-8-9-13(19-12)16(14(15)17)18-10-11-6-4-3-5-7-11;1-11(2,12)10(14)13-15-8-9-6-4-3-5-7-9;1-2-4-5-3-1/h3-9,12-13H,10H2,1-2H3;3-7H,8H2,1-2H3,(H,13,14);1-4H
InChIKeyBEUQDEFZSLWAJE-UHFFFAOYSA-N
MW599.52 g/mol
LogP5.96
Rot. Bonds7

About 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan

2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan (PubChem CID 157326683) has the molecular formula C30H35BrN2O6 and a molecular weight of 599.52 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan.

Molecular Properties

Compound Name2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan
PubChem CID157326683
Molecular FormulaC30H35BrN2O6
Molecular Weight599.52 g/mol
Exact Mass598.17
IUPAC Name2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan
SMILESCC(C)(Br)C(=O)NOCc1ccccc1.CC1(C)C(=O)N(OCc2ccccc2)C2C=CC1O2.c1ccoc1
InChIInChI=1S/C15H17NO3.C11H14BrNO2.C4H4O/c1-15(2)12-8-9-13(19-12)16(14(15)17)18-10-11-6-4-3-5-7-11;1-11(2,12)10(14)13-15-8-9-6-4-3-5-7-9;1-2-4-5-3-1/h3-9,12-13H,10H2,1-2H3;3-7H,8H2,1-2H3,(H,13,14);1-4H
InChIKeyBEUQDEFZSLWAJE-UHFFFAOYSA-N
XLogP5.96
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan with MolForge

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Launch Full Analysis

Related Compounds

2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one
CID 89114119
2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide
CID 122372384
2-chloro-2-methyl-N-phenylmethoxypropanamide
CID 141458556
2-amino-2-cyclopropyl-N-phenylmethoxypropanamide
CID 64974796
(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one
CID 89114116
3-chloro-2,2-dimethyl-N-phenylmethoxypropanamide
CID 12593594
(2R,6R)-2-methyl-6-phenyl-N-phenylmethoxymorpholine-4-carboxamide
CID 95220454
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
2-cyclopropyl-2-hydroxy-N-phenylmethoxyacetamide
CID 11241500
N,2-dibenzyl-N',2-bis(phenylmethoxy)propanediamide
CID 10696531
1-methyl-3-phenylmethoxyurea
CID 14227198
5-(methoxymethyl)-N-phenylmethoxyfuran-2-carboxamide
CID 78827585

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan?
The IUPAC name of 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan (CID 157326683) is 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan.
What is the SMILES notation for 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan?
The canonical SMILES for 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan is CC(C)(Br)C(=O)NOCc1ccccc1.CC1(C)C(=O)N(OCc2ccccc2)C2C=CC1O2.c1ccoc1.
What is the InChIKey of 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan?
The InChIKey is BEUQDEFZSLWAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C11H14BrNO2.C4H4O/c1-15(2)12-8-9-13(19-12)16(14(15)17)18-10-11-6-4-3-5-7-11;1-11(2,12)10(14)13-15-8-9-6-4-3-5-7-9;1-2-4-5-3-1/h3-9,12-13H,10H2,1-2H3;3-7H,8H2,1-2H3,(H,13,14);1-4H.
What are the key properties of 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan?
2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan has a molecular weight of 599.52 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan is sourced from PubChem (CID 157326683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).