cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane

C19H37NO6P2 — CID 123953131

IUPACcis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
SMILESC=C[C@@H]1C[C@]1(C)P(=O)(OCC)OCC.C=C[C@@H]1C[C@]1(N)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O3P.C9H18NO3P/c1-5-9-8-10(9,4)14(11,12-6-2)13-7-3;1-4-8-7-9(8,10)14(11,12-5-2)13-6-3/h5,9H,1,6-8H2,2-4H3;4,8H,1,5-7,10H2,2-3H3/t9-,10+;8-,9+/m11/s1
InChIKeyBWZJWBWCYJUMBQ-QIQQXUAKSA-N
MW437.45 g/mol
LogP5.33
Rot. Bonds12

About cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane

cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane (PubChem CID 123953131) has the molecular formula C19H37NO6P2 and a molecular weight of 437.45 g/mol. Its IUPAC name is cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane.

Molecular Properties

Compound Namecis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
PubChem CID123953131
Molecular FormulaC19H37NO6P2
Molecular Weight437.45 g/mol
Exact Mass437.21
IUPAC Namecis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
SMILESC=C[C@@H]1C[C@]1(C)P(=O)(OCC)OCC.C=C[C@@H]1C[C@]1(N)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O3P.C9H18NO3P/c1-5-9-8-10(9,4)14(11,12-6-2)13-7-3;1-4-8-7-9(8,10)14(11,12-5-2)13-6-3/h5,9H,1,6-8H2,2-4H3;4,8H,1,5-7,10H2,2-3H3/t9-,10+;8-,9+/m11/s1
InChIKeyBWZJWBWCYJUMBQ-QIQQXUAKSA-N
XLogP5.33
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine
CID 59127622
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
CID 58212706
[(1S,2S)-2-ethenyl-1-methylcyclopropyl]-ethoxyphosphinic acid
CID 58212588
[(1S,2R)-1-amino-2-ethenylcyclopropyl]-ethylphosphinic acid
CID 59617533
N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine
CID 72524248
(1-diethoxyphosphoryl-2-methylidenecyclopropyl)phosphonic acid
CID 22212406
1,1-bis(diethoxyphosphoryl)-3-methyl-4-methylidenecyclopentane
CID 102483175
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
bis(prop-2-enyl) carbonate;triethyl phosphate
CID 174813432
2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane
CID 12966348
3-diethoxyphosphorylprop-1-ene
CID 573014

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane?
The IUPAC name of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane (CID 123953131) is cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane.
What is the SMILES notation for cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane?
The canonical SMILES for cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane is C=C[C@@H]1C[C@]1(C)P(=O)(OCC)OCC.C=C[C@@H]1C[C@]1(N)P(=O)(OCC)OCC.
What is the InChIKey of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane?
The InChIKey is BWZJWBWCYJUMBQ-QIQQXUAKSA-N. The full InChI is InChI=1S/C10H19O3P.C9H18NO3P/c1-5-9-8-10(9,4)14(11,12-6-2)13-7-3;1-4-8-7-9(8,10)14(11,12-5-2)13-6-3/h5,9H,1,6-8H2,2-4H3;4,8H,1,5-7,10H2,2-3H3/t9-,10+;8-,9+/m11/s1.
What are the key properties of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane?
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane has a molecular weight of 437.45 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane is sourced from PubChem (CID 123953131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).