cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate

C20H43N2O2PSSi — CID 102025933

IUPACcis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]1([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C20H43N2O2PSSi/c1-14(2)21(15(3)4)25(26,22(16(5)6)17(7)8)20(27(10,11)12)13-18(20)19(23)24-9/h14-18H,13H2,1-12H3/t18-,20+/m1/s1
InChIKeyAKFWKYFELFKTBU-QUCCMNQESA-N
MW434.70 g/mol
LogP5.34
Rot. Bonds9

About cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate (PubChem CID 102025933) has the molecular formula C20H43N2O2PSSi and a molecular weight of 434.70 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate
PubChem CID102025933
Molecular FormulaC20H43N2O2PSSi
Molecular Weight434.70 g/mol
Exact Mass434.26
IUPAC Namecis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]1([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C20H43N2O2PSSi/c1-14(2)21(15(3)4)25(26,22(16(5)6)17(7)8)20(27(10,11)12)13-18(20)19(23)24-9/h14-18H,13H2,1-12H3/t18-,20+/m1/s1
InChIKeyAKFWKYFELFKTBU-QUCCMNQESA-N
XLogP5.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.70
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
2-methoxycarbonylspiro[2.2]pentane-5-carboxylic acid
CID 82598117
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
CID 140523837
methyl 2-tert-butyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12647169
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
methyl 2-methoxy-3,3-dimethyl-2-trimethylsilyloxycyclobutane-1-carboxylate
CID 10923286
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
methyl 8-oxa-2-azaspiro[4.5]decane-4-carboxylate
CID 104706034
methyl 6-azaspiro[3.4]octane-8-carboxylate
CID 86811534

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate (CID 102025933) is cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@]1([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate?
The InChIKey is AKFWKYFELFKTBU-QUCCMNQESA-N. The full InChI is InChI=1S/C20H43N2O2PSSi/c1-14(2)21(15(3)4)25(26,22(16(5)6)17(7)8)20(27(10,11)12)13-18(20)19(23)24-9/h14-18H,13H2,1-12H3/t18-,20+/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate has a molecular weight of 434.70 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-bis[di(propan-2-yl)amino]phosphinothioyl-2-trimethylsilylcyclopropane-1-carboxylate is sourced from PubChem (CID 102025933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).