2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide

C9H13N3O — CID 175893574

IUPAC2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@H]1C[C@@H](C)N(C#N)C1
InChIInChI=1S/C9H13N3O/c1-6-3-8(4-12(6)5-10)7(2)9(11)13/h6,8H,2-4H2,1H3,(H2,11,13)/t6-,8+/m1/s1
InChIKeyTZMZPTIEJWHGBG-SVRRBLITSA-N
MW179.22 g/mol
LogP0.22
Rot. Bonds2

About 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide

2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 175893574) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide
PubChem CID175893574
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@H]1C[C@@H](C)N(C#N)C1
InChIInChI=1S/C9H13N3O/c1-6-3-8(4-12(6)5-10)7(2)9(11)13/h6,8H,2-4H2,1H3,(H2,11,13)/t6-,8+/m1/s1
InChIKeyTZMZPTIEJWHGBG-SVRRBLITSA-N
XLogP0.22
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile
CID 156892578
(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
CID 87903626
1-ethynyl-5-methylpyrrolidine-3-carbonitrile
CID 156894701
1-(cyanomethylsulfonyl)-6-methylpiperidine-3-carboxamide
CID 55207510
3,4-dihydroxy-2-methylpyrrolidine-1-carbonitrile
CID 156893726
1,4-dimethylpyrrolidine-2-carboxamide
CID 59689218
3-cyanocyclobutane-1-carboxamide
CID 168932010
1-(1-methylaziridin-2-yl)ethenamine
CID 173470431
(2S)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 39257636
(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile
CID 166040812
(2R)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 99994089
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
CID 131028451

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide (CID 175893574) is 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide is C=C(C(N)=O)[C@H]1C[C@@H](C)N(C#N)C1.
What is the InChIKey of 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is TZMZPTIEJWHGBG-SVRRBLITSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6-3-8(4-12(6)5-10)7(2)9(11)13/h6,8H,2-4H2,1H3,(H2,11,13)/t6-,8+/m1/s1.
What are the key properties of 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide?
2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 175893574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).