1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone

C14H20N2O2 — CID 99929054

IUPAC1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESCC(C)(O)[C@H]1CCN(C(=O)Cc2ccncc2)C1
InChIInChI=1S/C14H20N2O2/c1-14(2,18)12-5-8-16(10-12)13(17)9-11-3-6-15-7-4-11/h3-4,6-7,12,18H,5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMSPKRCIWESPJMJ-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.24
Rot. Bonds3

About 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone

1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 99929054) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID99929054
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESCC(C)(O)[C@H]1CCN(C(=O)Cc2ccncc2)C1
InChIInChI=1S/C14H20N2O2/c1-14(2,18)12-5-8-16(10-12)13(17)9-11-3-6-15-7-4-11/h3-4,6-7,12,18H,5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMSPKRCIWESPJMJ-LBPRGKRZSA-N
XLogP1.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 86286733
1-(4-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 16793351
1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
N-[(3R)-1-(2-pyridin-4-ylacetyl)piperidin-3-yl]propanamide
CID 95635726
N-[1-(2-pyridin-4-ylacetyl)piperidin-3-yl]propanamide
CID 56795097
3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one
CID 77081008
1-[2-(aminomethyl)morpholin-4-yl]-2-pyridin-4-ylethanone
CID 56755872
methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate
CID 97061541
methyl 2-[4-(2-pyridin-4-ylacetyl)morpholin-2-yl]acetate
CID 115535926
2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154892912

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone (CID 99929054) is 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone is CC(C)(O)[C@H]1CCN(C(=O)Cc2ccncc2)C1.
What is the InChIKey of 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is MSPKRCIWESPJMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,18)12-5-8-16(10-12)13(17)9-11-3-6-15-7-4-11/h3-4,6-7,12,18H,5,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 248.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 99929054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).