ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate

C12H19NO3 — CID 170357164

IUPACethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CN2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C12H19NO3/c1-2-15-11(14)12(3-4-12)8-13-6-10-5-9(13)7-16-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyAZKWGJGSNORLSV-UWVGGRQHSA-N
MW225.29 g/mol
LogP0.80
Rot. Bonds4

About ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate

ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 170357164) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate
PubChem CID170357164
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CN2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C12H19NO3/c1-2-15-11(14)12(3-4-12)8-13-6-10-5-9(13)7-16-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyAZKWGJGSNORLSV-UWVGGRQHSA-N
XLogP0.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(1S,4S)-5-(1-Methyl-cyclopropanecarbonyl)-2-oxa-5-aza-bicyclo[2.2.1]heptan-3-one
CID 86684900
5-[(1-Methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131130620
(1R,4R)-5-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 155793825
tert-butyl 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetate
CID 156853956
Ethane;5-[[1-(methoxymethyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 169132060
5-[[1-(Methoxymethyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 169132061
ethyl 1-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate
CID 170356919
Ethyl 1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropane-1-carboxylate
CID 170356955
Ethyl 1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropane-1-carboxylate
CID 170357153
(1S)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374659
(1R,4R)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374665
5-[[1-(Propan-2-yloxymethyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170601399

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate (CID 170357164) is ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(CN2C[C@@H]3C[C@H]2CO3)CC1.
What is the InChIKey of ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is AZKWGJGSNORLSV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-15-11(14)12(3-4-12)8-13-6-10-5-9(13)7-16-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate?
ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170357164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).