ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate

C19H30N3O3P — CID 100941304

IUPACethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N(C)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C19H30N3O3P/c1-5-25-19(23)18(15-11-7-6-8-12-15)22(4)26(24)20(2)16-13-9-10-14-17(16)21(26)3/h6-8,11-12,16-18H,5,9-10,13-14H2,1-4H3/t16-,17-,18?/m0/s1
InChIKeyDTBSMFAZVZUZLA-UBFHEZILSA-N
MW379.44 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate

ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate (PubChem CID 100941304) has the molecular formula C19H30N3O3P and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate
PubChem CID100941304
Molecular FormulaC19H30N3O3P
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC Nameethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N(C)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C19H30N3O3P/c1-5-25-19(23)18(15-11-7-6-8-12-15)22(4)26(24)20(2)16-13-9-10-14-17(16)21(26)3/h6-8,11-12,16-18H,5,9-10,13-14H2,1-4H3/t16-,17-,18?/m0/s1
InChIKeyDTBSMFAZVZUZLA-UBFHEZILSA-N
XLogP2.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate 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

ethyl 2-[cyclobutylmethyl(ethyl)amino]-2-phenylacetate
CID 107399619
(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine
CID 100941303
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 2-[1-(dimethylamino)propan-2-yl-ethylamino]-2-phenylacetate
CID 106677155
[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-phenylmethanol
CID 100941308
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate
CID 106677134
ethyl 2-[5-hydroxypentyl(methyl)amino]-2-phenylacetate
CID 107200700
ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
CID 106677138
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798
ethyl 2-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylacetate
CID 106677068
ethyl 2-[ethyl(2-methoxyethyl)amino]-2-phenylacetate
CID 103873121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate (CID 100941304) is ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N(C)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C.
What is the InChIKey of ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate?
The InChIKey is DTBSMFAZVZUZLA-UBFHEZILSA-N. The full InChI is InChI=1S/C19H30N3O3P/c1-5-25-19(23)18(15-11-7-6-8-12-15)22(4)26(24)20(2)16-13-9-10-14-17(16)21(26)3/h6-8,11-12,16-18H,5,9-10,13-14H2,1-4H3/t16-,17-,18?/m0/s1.
What are the key properties of ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate?
ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate has a molecular weight of 379.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-methylamino]-2-phenylacetate is sourced from PubChem (CID 100941304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).