tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C29H35FN2O2 — CID 59178645

IUPACtert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN2O2/c1-20(23-14-9-11-21-10-5-6-12-24(21)23)32(28(33)34-29(2,3)4)19-22-16-17-31-18-26(22)25-13-7-8-15-27(25)30/h5-15,20,22,26,31H,16-19H2,1-4H3/t20-,22?,26?/m1/s1
InChIKeyXQECNVAXSDEDBU-VSZORKFZSA-N
MW462.61 g/mol
LogP6.67
Rot. Bonds5

About tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 59178645) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID59178645
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Nametert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN2O2/c1-20(23-14-9-11-21-10-5-6-12-24(21)23)32(28(33)34-29(2,3)4)19-22-16-17-31-18-26(22)25-13-7-8-15-27(25)30/h5-15,20,22,26,31H,16-19H2,1-4H3/t20-,22?,26?/m1/s1
InChIKeyXQECNVAXSDEDBU-VSZORKFZSA-N
XLogP6.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 59178645) is tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is XQECNVAXSDEDBU-VSZORKFZSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-20(23-14-9-11-21-10-5-6-12-24(21)23)32(28(33)34-29(2,3)4)19-22-16-17-31-18-26(22)25-13-7-8-15-27(25)30/h5-15,20,22,26,31H,16-19H2,1-4H3/t20-,22?,26?/m1/s1.
What are the key properties of tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 462.61 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 59178645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).