tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C18H24F3N3O2 — CID 129233094

IUPACtert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CC[C@H]1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)23-15-11-4-5-12(15)10-24(9-11)13-6-7-22-14(8-13)18(19,20)21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,23,25)/t11-,12?,15?/m0/s1
InChIKeyAIGNBSROEYTFBB-BZUNDVKYSA-N
MW371.40 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 129233094) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID129233094
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Nametert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CC[C@H]1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)23-15-11-4-5-12(15)10-24(9-11)13-6-7-22-14(8-13)18(19,20)21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,23,25)/t11-,12?,15?/m0/s1
InChIKeyAIGNBSROEYTFBB-BZUNDVKYSA-N
XLogP3.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
CID 148682305
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216670
tert-butyl N-[3-(2-methyl-1,3-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216742
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamic acid
CID 67341843
tert-butyl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 155168237
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
CID 160639767
CID 160639767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 129233094) is tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CC(C)(C)OC(=O)NC1C2CC[C@H]1CN(c1ccnc(C(F)(F)F)c1)C2.
What is the InChIKey of tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is AIGNBSROEYTFBB-BZUNDVKYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)23-15-11-4-5-12(15)10-24(9-11)13-6-7-22-14(8-13)18(19,20)21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,23,25)/t11-,12?,15?/m0/s1.
What are the key properties of tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 371.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 129233094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).