1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

C16H22N2O2 — CID 72919697

IUPAC1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccccn2)C[C@@]1(O)C1CC1
InChIInChI=1S/C16H22N2O2/c1-12-10-18(11-16(12,20)13-5-6-13)15(19)8-7-14-4-2-3-9-17-14/h2-4,9,12-13,20H,5-8,10-11H2,1H3/t12-,16+/m1/s1
InChIKeyKBTUTMSINMHJCD-WBMJQRKESA-N
MW274.36 g/mol
LogP1.63
Rot. Bonds4

About 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 72919697) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID72919697
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccccn2)C[C@@]1(O)C1CC1
InChIInChI=1S/C16H22N2O2/c1-12-10-18(11-16(12,20)13-5-6-13)15(19)8-7-14-4-2-3-9-17-14/h2-4,9,12-13,20H,5-8,10-11H2,1H3/t12-,16+/m1/s1
InChIKeyKBTUTMSINMHJCD-WBMJQRKESA-N
XLogP1.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72906837
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 72909963
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 136534066
1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 72938247
1-(3-amino-2,2-dimethylpyrrolidin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 115275314
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
1-[(3R)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 42096263
2-acetyl-8-(3-pyridin-2-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72909955

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 72919697) is 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is C[C@@H]1CN(C(=O)CCc2ccccn2)C[C@@]1(O)C1CC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is KBTUTMSINMHJCD-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-10-18(11-16(12,20)13-5-6-13)15(19)8-7-14-4-2-3-9-17-14/h2-4,9,12-13,20H,5-8,10-11H2,1H3/t12-,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 72919697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).