tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H24N2O2 — CID 58388811

IUPACtert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cccc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O2/c1-12-6-5-7-13(8-12)18-10-15-9-14(18)11-19(15)16(20)21-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyLSAYGIZXCOWBAF-HUUCEWRRSA-N
MW288.39 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58388811) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58388811
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nametert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cccc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O2/c1-12-6-5-7-13(8-12)18-10-15-9-14(18)11-19(15)16(20)21-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyLSAYGIZXCOWBAF-HUUCEWRRSA-N
XLogP3.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl (1S,4S)-5-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 90909826
tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66629727
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid
CID 69034816
tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155391251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58388811) is tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1cccc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LSAYGIZXCOWBAF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-6-5-7-13(8-12)18-10-15-9-14(18)11-19(15)16(20)21-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).