3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile

C18H34N3O4P — CID 170226244

IUPAC3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOC1CC(OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)C(C)C
InChIInChI=1S/C18H34N3O4P/c1-13(2)18(22)20-12-16(11-17(20)23-7)25-26(24-10-8-9-19)21(14(3)4)15(5)6/h13-17H,8,10-12H2,1-7H3
InChIKeyMLTOJRFUHXIINE-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.51
Rot. Bonds10

About 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 170226244) has the molecular formula C18H34N3O4P and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID170226244
Molecular FormulaC18H34N3O4P
Molecular Weight387.46 g/mol
Exact Mass387.23
IUPAC Name3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOC1CC(OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)C(C)C
InChIInChI=1S/C18H34N3O4P/c1-13(2)18(22)20-12-16(11-17(20)23-7)25-26(24-10-8-9-19)21(14(3)4)15(5)6/h13-17H,8,10-12H2,1-7H3
InChIKeyMLTOJRFUHXIINE-UHFFFAOYSA-N
XLogP3.51
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
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-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153320620
3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 159875678
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 166590703
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138485326
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane
CID 159684738
[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile (CID 170226244) is 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile is COC1CC(OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is MLTOJRFUHXIINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N3O4P/c1-13(2)18(22)20-12-16(11-17(20)23-7)25-26(24-10-8-9-19)21(14(3)4)15(5)6/h13-17H,8,10-12H2,1-7H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 387.46 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 170226244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).