3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C16H31N2O4P — CID 58590317

IUPAC3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCC1OC(C)[C@@H](O)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C16H31N2O4P/c1-7-14-16(15(19)13(6)21-14)22-23(20-10-8-9-17)18(11(2)3)12(4)5/h11-16,19H,7-8,10H2,1-6H3/t13?,14?,15-,16+,23?/m1/s1
InChIKeyLHVQULHRIAKJMZ-SSJSQEDASA-N
MW346.41 g/mol
LogP3.21
Rot. Bonds9

About 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 58590317) has the molecular formula C16H31N2O4P and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID58590317
Molecular FormulaC16H31N2O4P
Molecular Weight346.41 g/mol
Exact Mass346.20
IUPAC Name3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCC1OC(C)[C@@H](O)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C16H31N2O4P/c1-7-14-16(15(19)13(6)21-14)22-23(20-10-8-9-17)18(11(2)3)12(4)5/h11-16,19H,7-8,10H2,1-6H3/t13?,14?,15-,16+,23?/m1/s1
InChIKeyLHVQULHRIAKJMZ-SSJSQEDASA-N
XLogP3.21
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 167155477
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
CID 23562405
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
CID 123492279
CID 123492279

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 58590317) is 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile is CCC1OC(C)[C@@H](O)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is LHVQULHRIAKJMZ-SSJSQEDASA-N. The full InChI is InChI=1S/C16H31N2O4P/c1-7-14-16(15(19)13(6)21-14)22-23(20-10-8-9-17)18(11(2)3)12(4)5/h11-16,19H,7-8,10H2,1-6H3/t13?,14?,15-,16+,23?/m1/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 346.41 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 58590317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).