[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate

C19H27NO3 — CID 18442924

IUPAC[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(CC=O)c2ccccc2)CC1
InChIInChI=1S/C19H27NO3/c1-19(2,3)18(22)23-20-12-9-16(10-13-20)17(11-14-21)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3
InChIKeyDOTRPTNIMHFTSV-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.58
Rot. Bonds5

About [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 18442924) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID18442924
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(CC=O)c2ccccc2)CC1
InChIInChI=1S/C19H27NO3/c1-19(2,3)18(22)23-20-12-9-16(10-13-20)17(11-14-21)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3
InChIKeyDOTRPTNIMHFTSV-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dioxoisoindol-2-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175267602
[4-(2-amino-4,4-dimethyl-3-oxopentyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174784804
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110357769
(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal
CID 59780705
[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174616710
3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
CID 167722036
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
(4-benzyl-2-methylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 175316100

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 18442924) is [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(C(CC=O)c2ccccc2)CC1.
What is the InChIKey of [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DOTRPTNIMHFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)18(22)23-20-12-9-16(10-13-20)17(11-14-21)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3.
What are the key properties of [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 317.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18442924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).