3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C16H30N3O3P — CID 153320620

IUPAC3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILES[2H]C[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(C)=O
InChIInChI=1S/C16H30N3O3P/c1-12(2)19(13(3)4)23(21-9-7-8-17)22-16-10-14(5)18(11-16)15(6)20/h12-14,16H,7,9-11H2,1-6H3/t14-,16-,23?/m1/s1/i5D
InChIKeyPSIDOPDWXCWRRH-HHKFNFGESA-N
MW344.41 g/mol
LogP3.29
Rot. Bonds9

About 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 153320620) has the molecular formula C16H30N3O3P and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID153320620
Molecular FormulaC16H30N3O3P
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Name3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILES[2H]C[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(C)=O
InChIInChI=1S/C16H30N3O3P/c1-12(2)19(13(3)4)23(21-9-7-8-17)22-16-10-14(5)18(11-16)15(6)20/h12-14,16H,7,9-11H2,1-6H3/t14-,16-,23?/m1/s1/i5D
InChIKeyPSIDOPDWXCWRRH-HHKFNFGESA-N
XLogP3.29
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 170226244
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]-[(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-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
CID 23562405
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
CID 122431940
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 153320620) is 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]C[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(C)=O.
What is the InChIKey of 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is PSIDOPDWXCWRRH-HHKFNFGESA-N. The full InChI is InChI=1S/C16H30N3O3P/c1-12(2)19(13(3)4)23(21-9-7-8-17)22-16-10-14(5)18(11-16)15(6)20/h12-14,16H,7,9-11H2,1-6H3/t14-,16-,23?/m1/s1/i5D.
What are the key properties of 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 344.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 153320620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).