methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate

C19H27NO2 — CID 101057482

IUPACmethyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCC(C)[C@@]1(C(=O)OC)[C@@H]2CC[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C19H27NO2/c1-4-14(2)19(18(21)22-3)16-10-11-17(12-16)20(19)13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3/t14?,16-,17+,19+/m1/s1
InChIKeyAZTXCJHNXOIMQJ-PKGWHFJJSA-N
MW301.43 g/mol
LogP3.63
Rot. Bonds5

About methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 101057482) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID101057482
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namemethyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCC(C)[C@@]1(C(=O)OC)[C@@H]2CC[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C19H27NO2/c1-4-14(2)19(18(21)22-3)16-10-11-17(12-16)20(19)13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3/t14?,16-,17+,19+/m1/s1
InChIKeyAZTXCJHNXOIMQJ-PKGWHFJJSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

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methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
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dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
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methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
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CID 57227424
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methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 101057482) is methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCC(C)[C@@]1(C(=O)OC)[C@@H]2CC[C@@H](C2)N1Cc1ccccc1.
What is the InChIKey of methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is AZTXCJHNXOIMQJ-PKGWHFJJSA-N. The full InChI is InChI=1S/C19H27NO2/c1-4-14(2)19(18(21)22-3)16-10-11-17(12-16)20(19)13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3/t14?,16-,17+,19+/m1/s1.
What are the key properties of methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 101057482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).