tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate

C22H32F3N3O3 — CID 167171145

IUPACtert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(N)ccc(OC3CCC3)c2C(F)(F)F)C1
InChIInChI=1S/C22H32F3N3O3/c1-21(2,3)31-20(29)27-12-14-6-5-11-28(13-14)19-16(26)9-10-17(18(19)22(23,24)25)30-15-7-4-8-15/h9-10,14-15H,4-8,11-13,26H2,1-3H3,(H,27,29)/t14-/m0/s1
InChIKeyBPYXBHAYYXUSBT-AWEZNQCLSA-N
MW443.51 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate (PubChem CID 167171145) has the molecular formula C22H32F3N3O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
PubChem CID167171145
Molecular FormulaC22H32F3N3O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC Nametert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(N)ccc(OC3CCC3)c2C(F)(F)F)C1
InChIInChI=1S/C22H32F3N3O3/c1-21(2,3)31-20(29)27-12-14-6-5-11-28(13-14)19-16(26)9-10-17(18(19)22(23,24)25)30-15-7-4-8-15/h9-10,14-15H,4-8,11-13,26H2,1-3H3,(H,27,29)/t14-/m0/s1
InChIKeyBPYXBHAYYXUSBT-AWEZNQCLSA-N
XLogP4.96
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
CID 91646940
tert-butyl N-[[(3S)-1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]methyl]carbamate
CID 97174419
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167658736
tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 156788151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate (CID 167171145) is tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(N)ccc(OC3CCC3)c2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is BPYXBHAYYXUSBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H32F3N3O3/c1-21(2,3)31-20(29)27-12-14-6-5-11-28(13-14)19-16(26)9-10-17(18(19)22(23,24)25)30-15-7-4-8-15/h9-10,14-15H,4-8,11-13,26H2,1-3H3,(H,27,29)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 443.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).