tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate

C15H28N2O2 — CID 130206871

IUPACtert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC1[C@H]2C[C@H]2C(C)[C@H](CN)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-6-12-11-7-10(11)9(2)13(8-16)17(12)14(18)19-15(3,4)5/h9-13H,6-8,16H2,1-5H3/t9?,10-,11-,12?,13-/m0/s1
InChIKeyFXHJQVJWGYSKQF-IJTJVXSJSA-N
MW268.40 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 130206871) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID130206871
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC1[C@H]2C[C@H]2C(C)[C@H](CN)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-6-12-11-7-10(11)9(2)13(8-16)17(12)14(18)19-15(3,4)5/h9-13H,6-8,16H2,1-5H3/t9?,10-,11-,12?,13-/m0/s1
InChIKeyFXHJQVJWGYSKQF-IJTJVXSJSA-N
XLogP2.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292
tert-butyl (2S,3R,4S,6R)-2,6-diethyl-3,4-dimethylpiperidine-1-carboxylate
CID 71137841
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl (2R,5S)-2,5-diethyl-3-hydroxypyrrolidine-1-carboxylate
CID 131734811
tert-butyl (4S,5S)-3-ethyl-2,4,5-trimethylpyrrolidine-1-carboxylate
CID 90383955
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 130252844
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 130206871) is tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate is CCC1[C@H]2C[C@H]2C(C)[C@H](CN)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FXHJQVJWGYSKQF-IJTJVXSJSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-6-12-11-7-10(11)9(2)13(8-16)17(12)14(18)19-15(3,4)5/h9-13H,6-8,16H2,1-5H3/t9?,10-,11-,12?,13-/m0/s1.
What are the key properties of tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 130206871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).