propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate

C23H34N3O4P — CID 15506074

IUPACpropan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@@H](/C=C/P2(=O)N(C)[C@@H]3CCCC[C@H]3N2C)N1OCc1ccccc1
InChIInChI=1S/C23H34N3O4P/c1-17(2)30-23(27)22-21(26(22)29-16-18-10-6-5-7-11-18)14-15-31(28)24(3)19-12-8-9-13-20(19)25(31)4/h5-7,10-11,14-15,17,19-22H,8-9,12-13,16H2,1-4H3/b15-14+/t19-,20-,21-,22-,26?/m1/s1
InChIKeyGXCQHEPQCYNFKX-XBHCQKLXSA-N
MW447.52 g/mol
LogP4.02
Rot. Bonds7

About propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate

propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate (PubChem CID 15506074) has the molecular formula C23H34N3O4P and a molecular weight of 447.52 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate
PubChem CID15506074
Molecular FormulaC23H34N3O4P
Molecular Weight447.52 g/mol
Exact Mass447.23
IUPAC Namepropan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@@H](/C=C/P2(=O)N(C)[C@@H]3CCCC[C@H]3N2C)N1OCc1ccccc1
InChIInChI=1S/C23H34N3O4P/c1-17(2)30-23(27)22-21(26(22)29-16-18-10-6-5-7-11-18)14-15-31(28)24(3)19-12-8-9-13-20(19)25(31)4/h5-7,10-11,14-15,17,19-22H,8-9,12-13,16H2,1-4H3/b15-14+/t19-,20-,21-,22-,26?/m1/s1
InChIKeyGXCQHEPQCYNFKX-XBHCQKLXSA-N
XLogP4.02
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988500
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate
CID 133056046
1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate;hydrochloride
CID 133056045
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69195993
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate?
The IUPAC name of propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate (CID 15506074) is propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate?
The canonical SMILES for propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate is CC(C)OC(=O)[C@H]1[C@@H](/C=C/P2(=O)N(C)[C@@H]3CCCC[C@H]3N2C)N1OCc1ccccc1.
What is the InChIKey of propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate?
The InChIKey is GXCQHEPQCYNFKX-XBHCQKLXSA-N. The full InChI is InChI=1S/C23H34N3O4P/c1-17(2)30-23(27)22-21(26(22)29-16-18-10-6-5-7-11-18)14-15-31(28)24(3)19-12-8-9-13-20(19)25(31)4/h5-7,10-11,14-15,17,19-22H,8-9,12-13,16H2,1-4H3/b15-14+/t19-,20-,21-,22-,26?/m1/s1.
What are the key properties of propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate?
propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate is sourced from PubChem (CID 15506074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).