tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate

C16H23F3N2O2 — CID 132500403

IUPACtert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H23F3N2O2/c1-10(2)8-12(21-14(22)23-15(3,4)5)11-6-7-13(20-9-11)16(17,18)19/h6-7,9-10,12H,8H2,1-5H3,(H,21,22)/t12-/m0/s1
InChIKeyJIBTZRAXBULRQI-LBPRGKRZSA-N
MW332.37 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate

tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate (PubChem CID 132500403) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate
PubChem CID132500403
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H23F3N2O2/c1-10(2)8-12(21-14(22)23-15(3,4)5)11-6-7-13(20-9-11)16(17,18)19/h6-7,9-10,12H,8H2,1-5H3,(H,21,22)/t12-/m0/s1
InChIKeyJIBTZRAXBULRQI-LBPRGKRZSA-N
XLogP4.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-(3-methylpyridin-4-yl)carbamate
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tert-Butyl (pyridin-3-ylmethyl)carbamate
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Quinoline 2
CID 91801114
ethyl N-[(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]carbamate
CID 76309942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate (CID 132500403) is tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate?
The InChIKey is JIBTZRAXBULRQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-10(2)8-12(21-14(22)23-15(3,4)5)11-6-7-13(20-9-11)16(17,18)19/h6-7,9-10,12H,8H2,1-5H3,(H,21,22)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate has a molecular weight of 332.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate is sourced from PubChem (CID 132500403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).