[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate

C16H19FN2O4 — CID 141079035

IUPAC[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1cc(F)ccc1C1NCCC(OC(=O)NCCO)C1=C=O
InChIInChI=1S/C16H19FN2O4/c1-10-8-11(17)2-3-12(10)15-13(9-21)14(4-5-18-15)23-16(22)19-6-7-20/h2-3,8,14-15,18,20H,4-7H2,1H3,(H,19,22)
InChIKeyBDDRNJPQOMNPAJ-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.01
Rot. Bonds4

About [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate

[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 141079035) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
PubChem CID141079035
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1cc(F)ccc1C1NCCC(OC(=O)NCCO)C1=C=O
InChIInChI=1S/C16H19FN2O4/c1-10-8-11(17)2-3-12(10)15-13(9-21)14(4-5-18-15)23-16(22)19-6-7-20/h2-3,8,14-15,18,20H,4-7H2,1H3,(H,19,22)
InChIKeyBDDRNJPQOMNPAJ-UHFFFAOYSA-N
XLogP1.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 69463727
[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 140513976
tert-butyl N-[2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 68534539
butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 69217621
[1-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-methylsulfanylethyl)carbamate
CID 142832613
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740349
5-fluoro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 55182007
5-fluoro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513769
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925
(2S,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637776
(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833702

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate (CID 141079035) is [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate is Cc1cc(F)ccc1C1NCCC(OC(=O)NCCO)C1=C=O.
What is the InChIKey of [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is BDDRNJPQOMNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-10-8-11(17)2-3-12(10)15-13(9-21)14(4-5-18-15)23-16(22)19-6-7-20/h2-3,8,14-15,18,20H,4-7H2,1H3,(H,19,22).
What are the key properties of [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 322.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 141079035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).