methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate

C23H27FN2O2 — CID 67031026

IUPACmethyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate
SMILESC=CC[C@@]1(N(C(=O)OC)c2ccccc2)CCN[C@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C23H27FN2O2/c1-4-12-23(26(22(27)28-3)19-8-6-5-7-9-19)13-14-25-21(16-23)20-11-10-18(24)15-17(20)2/h4-11,15,21,25H,1,12-14,16H2,2-3H3/t21-,23+/m0/s1
InChIKeyUMRNNIQFZRISBI-JTHBVZDNSA-N
MW382.48 g/mol
LogP5.15
Rot. Bonds5

About methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate

methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate (PubChem CID 67031026) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate
PubChem CID67031026
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namemethyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate
SMILESC=CC[C@@]1(N(C(=O)OC)c2ccccc2)CCN[C@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C23H27FN2O2/c1-4-12-23(26(22(27)28-3)19-8-6-5-7-9-19)13-14-25-21(16-23)20-11-10-18(24)15-17(20)2/h4-11,15,21,25H,1,12-14,16H2,2-3H3/t21-,23+/m0/s1
InChIKeyUMRNNIQFZRISBI-JTHBVZDNSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate?
The IUPAC name of methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate (CID 67031026) is methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate?
The canonical SMILES for methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate is C=CC[C@@]1(N(C(=O)OC)c2ccccc2)CCN[C@H](c2ccc(F)cc2C)C1.
What is the InChIKey of methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate?
The InChIKey is UMRNNIQFZRISBI-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-4-12-23(26(22(27)28-3)19-8-6-5-7-9-19)13-14-25-21(16-23)20-11-10-18(24)15-17(20)2/h4-11,15,21,25H,1,12-14,16H2,2-3H3/t21-,23+/m0/s1.
What are the key properties of methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate?
methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate has a molecular weight of 382.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate is sourced from PubChem (CID 67031026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).