2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C23H29N3O3 — CID 139298930

IUPAC2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C23H29N3O3/c1-4-23(2,3)29-22(27)26-15-18-12-19(26)14-25(18)21-11-10-20(13-24-21)28-16-17-8-6-5-7-9-17/h5-11,13,18-19H,4,12,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyCJVPQZUTKRLDED-OALUTQOASA-N
MW395.50 g/mol
LogP4.25
Rot. Bonds6

About 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 139298930) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID139298930
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C23H29N3O3/c1-4-23(2,3)29-22(27)26-15-18-12-19(26)14-25(18)21-11-10-20(13-24-21)28-16-17-8-6-5-7-9-17/h5-11,13,18-19H,4,12,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyCJVPQZUTKRLDED-OALUTQOASA-N
XLogP4.25
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
(1S,4S)-2-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 129055729
tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 51029878
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
CID 161010557
tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 123172641
benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25190333
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl (1R,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 58190382

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 139298930) is 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(OCc2ccccc2)cn1.
What is the InChIKey of 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CJVPQZUTKRLDED-OALUTQOASA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-23(2,3)29-22(27)26-15-18-12-19(26)14-25(18)21-11-10-20(13-24-21)28-16-17-8-6-5-7-9-17/h5-11,13,18-19H,4,12,14-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 139298930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).