methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate

C16H29N2O4PS2 — CID 170710563

IUPACmethyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
SMILESCOC(=O)[C@@H]1SSC(C)(C)C1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C16H29N2O4PS2/c1-11(2)18(12(3)4)23(21-10-8-9-17)22-14-13(15(19)20-7)24-25-16(14,5)6/h11-14H,8,10H2,1-7H3/t13-,14?,23?/m1/s1
InChIKeyXMEFUCVVBHWODU-CAOLDBJHSA-N
MW408.53 g/mol
LogP4.36
Rot. Bonds9

About methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate

methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate (PubChem CID 170710563) has the molecular formula C16H29N2O4PS2 and a molecular weight of 408.53 g/mol. Its IUPAC name is methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
PubChem CID170710563
Molecular FormulaC16H29N2O4PS2
Molecular Weight408.53 g/mol
Exact Mass408.13
IUPAC Namemethyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
SMILESCOC(=O)[C@@H]1SSC(C)(C)C1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C16H29N2O4PS2/c1-11(2)18(12(3)4)23(21-10-8-9-17)22-14-13(15(19)20-7)24-25-16(14,5)6/h11-14H,8,10H2,1-7H3/t13-,14?,23?/m1/s1
InChIKeyXMEFUCVVBHWODU-CAOLDBJHSA-N
XLogP4.36
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate 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

3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565381
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 164565465
3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170710539
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate
CID 167155499
3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170710667
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate?
The IUPAC name of methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate (CID 170710563) is methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate.
What is the SMILES notation for methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate?
The canonical SMILES for methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate is COC(=O)[C@@H]1SSC(C)(C)C1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate?
The InChIKey is XMEFUCVVBHWODU-CAOLDBJHSA-N. The full InChI is InChI=1S/C16H29N2O4PS2/c1-11(2)18(12(3)4)23(21-10-8-9-17)22-14-13(15(19)20-7)24-25-16(14,5)6/h11-14H,8,10H2,1-7H3/t13-,14?,23?/m1/s1.
What are the key properties of methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate?
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate has a molecular weight of 408.53 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate is sourced from PubChem (CID 170710563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).