3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate

C14H23NO4 — CID 129389769

IUPAC3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)[C@]12C[C@@H]1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H23NO4/c1-5-18-11(16)14-8-10(14)6-7-15(9-14)12(17)19-13(2,3)4/h10H,5-9H2,1-4H3/t10-,14-/m0/s1
InChIKeyGSQQZELSYOLVPN-HZMBPMFUSA-N
MW269.34 g/mol
LogP2.20
Rot. Bonds2

About 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (PubChem CID 129389769) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
PubChem CID129389769
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)[C@]12C[C@@H]1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H23NO4/c1-5-18-11(16)14-8-10(14)6-7-15(9-14)12(17)19-13(2,3)4/h10H,5-9H2,1-4H3/t10-,14-/m0/s1
InChIKeyGSQQZELSYOLVPN-HZMBPMFUSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
CID 129319557
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658635
2-O-tert-butyl 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549
2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate
CID 177211824
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (CID 129389769) is 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is CCOC(=O)[C@]12C[C@@H]1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The InChIKey is GSQQZELSYOLVPN-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-18-11(16)14-8-10(14)6-7-15(9-14)12(17)19-13(2,3)4/h10H,5-9H2,1-4H3/t10-,14-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 129389769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).