methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate

C16H21NO3 — CID 56687128

IUPACmethyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(CCCc2ccccc2)CCC1=O
InChIInChI=1S/C16H21NO3/c1-20-16(19)14-12-17(11-9-15(14)18)10-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyITSDFDDVPQUDJF-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.68
Rot. Bonds5

About methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate

methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate (PubChem CID 56687128) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
PubChem CID56687128
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(CCCc2ccccc2)CCC1=O
InChIInChI=1S/C16H21NO3/c1-20-16(19)14-12-17(11-9-15(14)18)10-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyITSDFDDVPQUDJF-UHFFFAOYSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
CID 42013947
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate
CID 57306380
methyl 4-(4-phenylbutyl)morpholine-2-carboxylate
CID 114334492
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 56771989
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate
CID 6931364

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate (CID 56687128) is methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate is COC(=O)C1CN(CCCc2ccccc2)CCC1=O.
What is the InChIKey of methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is ITSDFDDVPQUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-16(19)14-12-17(11-9-15(14)18)10-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3.
What are the key properties of methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate?
methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 56687128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).