1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one

C16H17BrNO4P — CID 134837922

IUPAC1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one
SMILESCOP(=O)(OC)C1(C)C(=O)n2cccc2C1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrNO4P/c1-16(23(20,21-2)22-3)14(11-6-8-12(17)9-7-11)13-5-4-10-18(13)15(16)19/h4-10,14H,1-3H3
InChIKeyCLUDHOIQJIUKOO-UHFFFAOYSA-N
MW398.19 g/mol
LogP4.28
Rot. Bonds4

About 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one

1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one (PubChem CID 134837922) has the molecular formula C16H17BrNO4P and a molecular weight of 398.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one
PubChem CID134837922
Molecular FormulaC16H17BrNO4P
Molecular Weight398.19 g/mol
Exact Mass397.01
IUPAC Name1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one
SMILESCOP(=O)(OC)C1(C)C(=O)n2cccc2C1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrNO4P/c1-16(23(20,21-2)22-3)14(11-6-8-12(17)9-7-11)13-5-4-10-18(13)15(16)19/h4-10,14H,1-3H3
InChIKeyCLUDHOIQJIUKOO-UHFFFAOYSA-N
XLogP4.28
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-bromophenyl)-3-diethylphosphoryl-1-pyrrol-1-ylpropan-1-one
CID 46197840
(1S,2R)-2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one
CID 71544634
2-Dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one
CID 78105743
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide
CID 3665475
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide
CID 3945774
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide
CID 3991934
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylcyclopentanecarboxamide
CID 4215416
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide
CID 4234112
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide
CID 4242398
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide
CID 42763577
(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
CID 44542093
1-(4-Bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile
CID 101492782

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one?
The IUPAC name of 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one (CID 134837922) is 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one?
The canonical SMILES for 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one is COP(=O)(OC)C1(C)C(=O)n2cccc2C1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one?
The InChIKey is CLUDHOIQJIUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrNO4P/c1-16(23(20,21-2)22-3)14(11-6-8-12(17)9-7-11)13-5-4-10-18(13)15(16)19/h4-10,14H,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one?
1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one has a molecular weight of 398.19 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one is sourced from PubChem (CID 134837922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).