tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C14H23NO4 — CID 117045648

IUPACtert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)CC1CC2CC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-10-5-9(10)6-11(15)7-12(16)18-4/h9-11H,5-8H2,1-4H3
InChIKeyJBXKIUVZQIGSMO-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 117045648) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID117045648
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)CC1CC2CC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-10-5-9(10)6-11(15)7-12(16)18-4/h9-11H,5-8H2,1-4H3
InChIKeyJBXKIUVZQIGSMO-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363697
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl (5S)-2-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperidine-1-carboxylate
CID 163547401
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 117045648) is tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)CC1CC2CC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JBXKIUVZQIGSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-10-5-9(10)6-11(15)7-12(16)18-4/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 117045648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).