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

C29H35FN2O2 — CID 59178632

IUPACtert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CNCCC1c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN2O2/c1-20(25-14-8-10-21-9-5-6-13-27(21)25)32(28(33)34-29(2,3)4)19-23-18-31-16-15-26(23)22-11-7-12-24(30)17-22/h5-14,17,20,23,26,31H,15-16,18-19H2,1-4H3/t20-,23?,26?/m1/s1
InChIKeyWERUVTFRGISYOI-GZSFQLOGSA-N
MW462.61 g/mol
LogP6.67
Rot. Bonds5

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

tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 59178632) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID59178632
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Nametert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CNCCC1c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN2O2/c1-20(25-14-8-10-21-9-5-6-13-27(21)25)32(28(33)34-29(2,3)4)19-23-18-31-16-15-26(23)22-11-7-12-24(30)17-22/h5-14,17,20,23,26,31H,15-16,18-19H2,1-4H3/t20-,23?,26?/m1/s1
InChIKeyWERUVTFRGISYOI-GZSFQLOGSA-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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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178521
tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 91529598
4-[[4-[3-(3-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 66906127
tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178694
4-(3-fluorophenyl)-3-(2-methylpropyl)piperidine
CID 79321584
6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 66905933
methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate
CID 66905894
methyl 4-[[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]methyl]benzoate
CID 68913897
tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 86628546
methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate
CID 68910563
ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
CID 68914381
tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 68782691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 59178632) is tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(CC1CNCCC1c1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is WERUVTFRGISYOI-GZSFQLOGSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-20(25-14-8-10-21-9-5-6-13-27(21)25)32(28(33)34-29(2,3)4)19-23-18-31-16-15-26(23)22-11-7-12-24(30)17-22/h5-14,17,20,23,26,31H,15-16,18-19H2,1-4H3/t20-,23?,26?/m1/s1.
What are the key properties of tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-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-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 59178632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).