trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine

C18H30NO3P — CID 101216353

IUPACtrans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine
SMILESCCOP(=O)(OCC)[C@@]1(N[C@@H](C)c2ccccc2)C[C@@H]1C(C)C
InChIInChI=1S/C18H30NO3P/c1-6-21-23(20,22-7-2)18(13-17(18)14(3)4)19-15(5)16-11-9-8-10-12-16/h8-12,14-15,17,19H,6-7,13H2,1-5H3/t15-,17+,18-/m0/s1
InChIKeyPDXBUMQLLZCNCY-JQHSSLGASA-N
MW339.42 g/mol
LogP4.98
Rot. Bonds9

About trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine

trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine (PubChem CID 101216353) has the molecular formula C18H30NO3P and a molecular weight of 339.42 g/mol. Its IUPAC name is trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine
PubChem CID101216353
Molecular FormulaC18H30NO3P
Molecular Weight339.42 g/mol
Exact Mass339.20
IUPAC Nametrans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine
SMILESCCOP(=O)(OCC)[C@@]1(N[C@@H](C)c2ccccc2)C[C@@H]1C(C)C
InChIInChI=1S/C18H30NO3P/c1-6-21-23(20,22-7-2)18(13-17(18)14(3)4)19-15(5)16-11-9-8-10-12-16/h8-12,14-15,17,19H,6-7,13H2,1-5H3/t15-,17+,18-/m0/s1
InChIKeyPDXBUMQLLZCNCY-JQHSSLGASA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
CID 10781332
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 101246297
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
CID 10545806
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-diethoxyphosphoryl-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine
CID 102449171
diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 66902295
2-[diethoxyphosphoryl(methyl)amino]-1-phenylpropan-1-ol
CID 66624386
ethyl 3-methyl-1-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
CID 15577140
N-[[1-[[(1S)-1-phenylethyl]amino]cyclopentyl]methyl]methanesulfonamide
CID 95331020

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine (CID 101216353) is trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine is CCOP(=O)(OCC)[C@@]1(N[C@@H](C)c2ccccc2)C[C@@H]1C(C)C.
What is the InChIKey of trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine?
The InChIKey is PDXBUMQLLZCNCY-JQHSSLGASA-N. The full InChI is InChI=1S/C18H30NO3P/c1-6-21-23(20,22-7-2)18(13-17(18)14(3)4)19-15(5)16-11-9-8-10-12-16/h8-12,14-15,17,19H,6-7,13H2,1-5H3/t15-,17+,18-/m0/s1.
What are the key properties of trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine?
trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine has a molecular weight of 339.42 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine is sourced from PubChem (CID 101216353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).