cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine

C16H26NO3P — CID 10781332

IUPACcis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
SMILESCCOP(=O)(OCC)[C@@]1(N[C@H](C)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C16H26NO3P/c1-5-19-21(18,20-6-2)16(12-13(16)3)17-14(4)15-10-8-7-9-11-15/h7-11,13-14,17H,5-6,12H2,1-4H3/t13-,14+,16-/m0/s1
InChIKeyJZARQECEMMWEQH-LZWOXQAQSA-N
MW311.36 g/mol
LogP4.34
Rot. Bonds8

About cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine

cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine (PubChem CID 10781332) has the molecular formula C16H26NO3P and a molecular weight of 311.36 g/mol. Its IUPAC name is cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
PubChem CID10781332
Molecular FormulaC16H26NO3P
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC Namecis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
SMILESCCOP(=O)(OCC)[C@@]1(N[C@H](C)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C16H26NO3P/c1-5-19-21(18,20-6-2)16(12-13(16)3)17-14(4)15-10-8-7-9-11-15/h7-11,13-14,17H,5-6,12H2,1-4H3/t13-,14+,16-/m0/s1
InChIKeyJZARQECEMMWEQH-LZWOXQAQSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine?
The IUPAC name of cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine (CID 10781332) is cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine.
What is the SMILES notation for cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine?
The canonical SMILES for cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine is CCOP(=O)(OCC)[C@@]1(N[C@H](C)c2ccccc2)C[C@@H]1C.
What is the InChIKey of cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine?
The InChIKey is JZARQECEMMWEQH-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H26NO3P/c1-5-19-21(18,20-6-2)16(12-13(16)3)17-14(4)15-10-8-7-9-11-15/h7-11,13-14,17H,5-6,12H2,1-4H3/t13-,14+,16-/m0/s1.
What are the key properties of cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine?
cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine has a molecular weight of 311.36 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine is sourced from PubChem (CID 10781332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).