ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate

C10H17NO2 — CID 124526616

IUPACethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate
SMILESCCOC(=O)CN1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)7-11-6-8-3-4-9(11)5-8/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyYZKHJLZDYSGWIT-IUCAKERBSA-N
MW183.25 g/mol
LogP1.03
Rot. Bonds3

About ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate

ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate (PubChem CID 124526616) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate
PubChem CID124526616
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate
SMILESCCOC(=O)CN1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)7-11-6-8-3-4-9(11)5-8/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyYZKHJLZDYSGWIT-IUCAKERBSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-azabicyclo[2.2.1]heptane
CID 20576
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
CID 2851731
ethane;2-ethyl-2-azabicyclo[2.2.1]heptane
CID 172608634
ethyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63910370
ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate
CID 117050417
methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate
CID 77101210
ethyl 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]acetate
CID 80507351
ethyl 2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)acetate
CID 62739790
ethyl 3-[2-(2-aminoethyl)-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 117050827
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484
ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 70672819
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-(methylamino)butanamide
CID 63054642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate (CID 124526616) is ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate is CCOC(=O)CN1C[C@H]2CC[C@H]1C2.
What is the InChIKey of ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate?
The InChIKey is YZKHJLZDYSGWIT-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-10(12)7-11-6-8-3-4-9(11)5-8/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate?
ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate has a molecular weight of 183.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate is sourced from PubChem (CID 124526616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).