tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H20F3N3O3 — CID 58305901

IUPACtert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(O)[C@@H]1CN2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-10-13(23)11(22)7-21(10)12-6-9(4-5-20-12)16(17,18)19/h4-6,10-11,13,23H,7-8H2,1-3H3/t10-,11-,13?/m0/s1
InChIKeyOAKHTXKDPQXCIC-WAQLSPKVSA-N
MW359.35 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58305901) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58305901
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(O)[C@@H]1CN2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-10-13(23)11(22)7-21(10)12-6-9(4-5-20-12)16(17,18)19/h4-6,10-11,13,23H,7-8H2,1-3H3/t10-,11-,13?/m0/s1
InChIKeyOAKHTXKDPQXCIC-WAQLSPKVSA-N
XLogP2.27
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
[1-[5-(Trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487397
[1-[4-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487566
[1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487833
[1-[5-(Trifluoromethyl)pyridin-2-yl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487916
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487966
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89488489
3-[3-(4-Ethylpiperazin-1-yl)propyl]-8-(3-fluoropyridin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70713731
(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28072185
3-(Piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
CID 70757171
3-(Piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
CID 70759832
(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 30704529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58305901) is tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C(O)[C@@H]1CN2c1cc(C(F)(F)F)ccn1.
What is the InChIKey of tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OAKHTXKDPQXCIC-WAQLSPKVSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-10-13(23)11(22)7-21(10)12-6-9(4-5-20-12)16(17,18)19/h4-6,10-11,13,23H,7-8H2,1-3H3/t10-,11-,13?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58305901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).