3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile

C31H58N3O3P — CID 166590703

IUPAC3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C1
InChIInChI=1S/C31H58N3O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(35)33-25-23-30(27-33)37-38(36-26-21-24-32)34(28(2)3)29(4)5/h13-14,28-30H,6-12,15-23,25-27H2,1-5H3/b14-13-/t30-,38?/m0/s1
InChIKeyQMGVTUOHPZGEQE-HBOBHEJCSA-N
MW551.80 g/mol
LogP8.92
Rot. Bonds23

About 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 166590703) has the molecular formula C31H58N3O3P and a molecular weight of 551.80 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID166590703
Molecular FormulaC31H58N3O3P
Molecular Weight551.80 g/mol
Exact Mass551.42
IUPAC Name3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C1
InChIInChI=1S/C31H58N3O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(35)33-25-23-30(27-33)37-38(36-26-21-24-32)34(28(2)3)29(4)5/h13-14,28-30H,6-12,15-23,25-27H2,1-5H3/b14-13-/t30-,38?/m0/s1
InChIKeyQMGVTUOHPZGEQE-HBOBHEJCSA-N
XLogP8.92
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.80
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
CID 10865930
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate
CID 154093740
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine
CID 156850277
1-decanoylpiperidine-4-carbonitrile
CID 49062541
3-[(E)-pentadec-4-enoxy]propanenitrile
CID 101282700
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile (CID 166590703) is 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile is CCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is QMGVTUOHPZGEQE-HBOBHEJCSA-N. The full InChI is InChI=1S/C31H58N3O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(35)33-25-23-30(27-33)37-38(36-26-21-24-32)34(28(2)3)29(4)5/h13-14,28-30H,6-12,15-23,25-27H2,1-5H3/b14-13-/t30-,38?/m0/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 551.80 g/mol, XLogP of 8.92, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 166590703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).