tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H22N2O2 — CID 10107410

IUPACtert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(c1cccnc1)C2
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-6-7-14(18)13(9-12)11-5-4-8-17-10-11/h4-5,8,10,12-14H,6-7,9H2,1-3H3/t12-,13?,14+/m0/s1
InChIKeyJCUXWMJDOGOFKM-SMEJFCCLSA-N
MW274.36 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 10107410) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID10107410
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(c1cccnc1)C2
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-6-7-14(18)13(9-12)11-5-4-8-17-10-11/h4-5,8,10,12-14H,6-7,9H2,1-3H3/t12-,13?,14+/m0/s1
InChIKeyJCUXWMJDOGOFKM-SMEJFCCLSA-N
XLogP3.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10657207
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393
tert-butyl 2-furo[3,2-b]pyridin-2-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 19597649
methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91079858
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 45378541
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
(1S,5R,6R)-8-methyl-6-pyridin-3-yl-8-azabicyclo[3.2.1]octane
CID 10774486

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 10107410) is tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(c1cccnc1)C2.
What is the InChIKey of tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is JCUXWMJDOGOFKM-SMEJFCCLSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-6-7-14(18)13(9-12)11-5-4-8-17-10-11/h4-5,8,10,12-14H,6-7,9H2,1-3H3/t12-,13?,14+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 10107410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).