(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C13H20N2O2 — CID 170392456

IUPAC(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C/C(C)(C)C)C[C@H]1O
InChIInChI=1S/C13H20N2O2/c1-9-7-15(8-11(9)16)12(17)10(6-14)5-13(2,3)4/h5,9,11,16H,7-8H2,1-4H3/b10-5+/t9?,11-/m1/s1
InChIKeyHIAVGRSGDVWDLH-CDRJIDDLSA-N
MW236.31 g/mol
LogP1.32
Rot. Bonds1

About (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 170392456) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID170392456
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C/C(C)(C)C)C[C@H]1O
InChIInChI=1S/C13H20N2O2/c1-9-7-15(8-11(9)16)12(17)10(6-14)5-13(2,3)4/h5,9,11,16H,7-8H2,1-4H3/b10-5+/t9?,11-/m1/s1
InChIKeyHIAVGRSGDVWDLH-CDRJIDDLSA-N
XLogP1.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
CID 170620456
2-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-oxoacetic acid
CID 131106261
3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 130857730
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-2-methylbutanenitrile
CID 102957679
(Z)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpent-2-en-1-one
CID 131409764
1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide
CID 170621029
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(dipropylamino)prop-2-enenitrile
CID 108830802
(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 144566209
4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108830599
(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
methyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 130738551

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 170392456) is (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is CC1CN(C(=O)/C(C#N)=C/C(C)(C)C)C[C@H]1O.
What is the InChIKey of (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is HIAVGRSGDVWDLH-CDRJIDDLSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-7-15(8-11(9)16)12(17)10(6-14)5-13(2,3)4/h5,9,11,16H,7-8H2,1-4H3/b10-5+/t9?,11-/m1/s1.
What are the key properties of (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 236.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 170392456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).