methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate

C18H26N2O3 — CID 97061541

IUPACmethyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H]1CCCN(C(=O)CCc2ccncc2)C1
InChIInChI=1S/C18H26N2O3/c1-18(2,17(22)23-3)15-5-4-12-20(13-15)16(21)7-6-14-8-10-19-11-9-14/h8-11,15H,4-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyVACFKHNQLGPKCR-OAHLLOKOSA-N
MW318.42 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate

methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate (PubChem CID 97061541) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate
PubChem CID97061541
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H]1CCCN(C(=O)CCc2ccncc2)C1
InChIInChI=1S/C18H26N2O3/c1-18(2,17(22)23-3)15-5-4-12-20(13-15)16(21)7-6-14-8-10-19-11-9-14/h8-11,15H,4-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyVACFKHNQLGPKCR-OAHLLOKOSA-N
XLogP2.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96577310
4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42198115
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95303199
1-[3-(2-methoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45168811
methyl 4-(3-pyridin-4-ylpropanoyl)morpholine-2-carboxylate
CID 78927221
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96514407
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42199633
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95300977
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
1-[1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]imidazolidin-2-one
CID 56821767

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate (CID 97061541) is methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate is COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)CCc2ccncc2)C1.
What is the InChIKey of methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate?
The InChIKey is VACFKHNQLGPKCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,17(22)23-3)15-5-4-12-20(13-15)16(21)7-6-14-8-10-19-11-9-14/h8-11,15H,4-7,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate?
methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate has a molecular weight of 318.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate is sourced from PubChem (CID 97061541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).