5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

C14H23NO4 — CID 165453928

IUPAC5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCCC12CN(C(=O)OC(C)(C)C)CC(C(=O)O)(C1)C2
InChIInChI=1S/C14H23NO4/c1-5-13-6-14(7-13,10(16)17)9-15(8-13)11(18)19-12(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyJCRDLJKIJQIJIS-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds2

About 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 165453928) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
PubChem CID165453928
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCCC12CN(C(=O)OC(C)(C)C)CC(C(=O)O)(C1)C2
InChIInChI=1S/C14H23NO4/c1-5-13-6-14(7-13,10(16)17)9-15(8-13)11(18)19-12(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyJCRDLJKIJQIJIS-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167721155
tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
CID 118798171
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 155822655
tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
CID 130606000
tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 156653276
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123588161
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The IUPAC name of 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (CID 165453928) is 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The canonical SMILES for 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is CCC12CN(C(=O)OC(C)(C)C)CC(C(=O)O)(C1)C2.
What is the InChIKey of 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The InChIKey is JCRDLJKIJQIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-13-6-14(7-13,10(16)17)9-15(8-13)11(18)19-12(2,3)4/h5-9H2,1-4H3,(H,16,17).
What are the key properties of 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 165453928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).