4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile

C29H60N7O4P5 — CID 158570418

IUPAC4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile
SMILESC=C1CN(P)CC1CC.CCC1CN(P)CC1=O.CCC1CN(P)CC1O.N#CC1CN(P)CC1=O.NCC1CN(P)CC1O
InChIInChI=1S/C7H14NP.C6H14NOP.C6H12NOP.C5H13N2OP.C5H7N2OP/c1-3-7-5-8(9)4-6(7)2;2*1-2-5-3-7(9)4-6(5)8;2*6-1-4-2-7(9)3-5(4)8/h7H,2-5,9H2,1H3;5-6,8H,2-4,9H2,1H3;5H,2-4,9H2,1H3;4-5,8H,1-3,6,9H2;4H,2-3,9H2
InChIKeyHRZXBFCTJAGMDJ-UHFFFAOYSA-N
MW725.71 g/mol
LogP1.67
Rot. Bonds4

About 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile

4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile (PubChem CID 158570418) has the molecular formula C29H60N7O4P5 and a molecular weight of 725.71 g/mol. Its IUPAC name is 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile
PubChem CID158570418
Molecular FormulaC29H60N7O4P5
Molecular Weight725.71 g/mol
Exact Mass725.34
IUPAC Name4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile
SMILESC=C1CN(P)CC1CC.CCC1CN(P)CC1=O.CCC1CN(P)CC1O.N#CC1CN(P)CC1=O.NCC1CN(P)CC1O
InChIInChI=1S/C7H14NP.C6H14NOP.C6H12NOP.C5H13N2OP.C5H7N2OP/c1-3-7-5-8(9)4-6(7)2;2*1-2-5-3-7(9)4-6(5)8;2*6-1-4-2-7(9)3-5(4)8/h7H,2-5,9H2,1H3;5-6,8H,2-4,9H2,1H3;5H,2-4,9H2,1H3;4-5,8H,1-3,6,9H2;4H,2-3,9H2
InChIKeyHRZXBFCTJAGMDJ-UHFFFAOYSA-N
XLogP1.67
TPSA140.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.71
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile with MolForge

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Related Compounds

4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile
CID 91499176
3-ethyl-4-hydroxypyrrolidine-1-carbonitrile
CID 131123727
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
ethyl (3S,4R)-3-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
CID 59145083
methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile
CID 91061905
5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane
CID 142912129
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
2-amino-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 131098043
(4-ethyl-1-methylpyrrolidin-3-yl)methanamine
CID 84762713
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
3-ethyl-1-(2-oxooxolan-3-yl)piperidin-4-one
CID 114508850

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile?
The IUPAC name of 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile (CID 158570418) is 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile is C=C1CN(P)CC1CC.CCC1CN(P)CC1=O.CCC1CN(P)CC1O.N#CC1CN(P)CC1=O.NCC1CN(P)CC1O.
What is the InChIKey of 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile?
The InChIKey is HRZXBFCTJAGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NP.C6H14NOP.C6H12NOP.C5H13N2OP.C5H7N2OP/c1-3-7-5-8(9)4-6(7)2;2*1-2-5-3-7(9)4-6(5)8;2*6-1-4-2-7(9)3-5(4)8/h7H,2-5,9H2,1H3;5-6,8H,2-4,9H2,1H3;5H,2-4,9H2,1H3;4-5,8H,1-3,6,9H2;4H,2-3,9H2.
What are the key properties of 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile?
4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile has a molecular weight of 725.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 158570418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).