1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C10H18N2O — CID 172577549

IUPAC1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)C)[C@@H]1C
InChIInChI=1S/C10H18N2O/c1-5-10(13)12-7-6-9(8(12)2)11(3)4/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m0/s1
InChIKeyIEKJCILRKOKSRL-DTWKUNHWSA-N
MW182.27 g/mol
LogP0.72
Rot. Bonds2

About 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577549) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172577549
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)C)[C@@H]1C
InChIInChI=1S/C10H18N2O/c1-5-10(13)12-7-6-9(8(12)2)11(3)4/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m0/s1
InChIKeyIEKJCILRKOKSRL-DTWKUNHWSA-N
XLogP0.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577653
1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577266
2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 154991904
2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
CID 58870905
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
CID 171103693
1-[2-methyl-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 178013456
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172577549) is 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N(C)C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IEKJCILRKOKSRL-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18N2O/c1-5-10(13)12-7-6-9(8(12)2)11(3)4/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m0/s1.
What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).