ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate

C16H19NO3 — CID 101019374

IUPACethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate
SMILESCCOC(=O)N1CC2C=C[C@@H]1[C@@]13C=CC=CC21COC3
InChIInChI=1S/C16H19NO3/c1-2-20-14(18)17-9-12-5-6-13(17)16-8-4-3-7-15(12,16)10-19-11-16/h3-8,12-13H,2,9-11H2,1H3/t12?,13-,15?,16+/m1/s1
InChIKeyQNKDCRRSANHPKS-FYAIKVRKSA-N
MW273.33 g/mol
LogP2.14
Rot. Bonds1

About ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate

ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate (PubChem CID 101019374) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate
PubChem CID101019374
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate
SMILESCCOC(=O)N1CC2C=C[C@@H]1[C@@]13C=CC=CC21COC3
InChIInChI=1S/C16H19NO3/c1-2-20-14(18)17-9-12-5-6-13(17)16-8-4-3-7-15(12,16)10-19-11-16/h3-8,12-13H,2,9-11H2,1H3/t12?,13-,15?,16+/m1/s1
InChIKeyQNKDCRRSANHPKS-FYAIKVRKSA-N
XLogP2.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 14337385
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 98091603
ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 177435387
ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate
CID 71309772
ethyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19755076
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67727585
ethyl (4S)-4-(morpholine-4-carbonyl)-1,3-oxazolidine-3-carboxylate
CID 11032564
diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475
ethyl 2-pentylaziridine-1-carboxylate
CID 86053424

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate?
The IUPAC name of ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate (CID 101019374) is ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate?
The canonical SMILES for ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate is CCOC(=O)N1CC2C=C[C@@H]1[C@@]13C=CC=CC21COC3.
What is the InChIKey of ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate?
The InChIKey is QNKDCRRSANHPKS-FYAIKVRKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-14(18)17-9-12-5-6-13(17)16-8-4-3-7-15(12,16)10-19-11-16/h3-8,12-13H,2,9-11H2,1H3/t12?,13-,15?,16+/m1/s1.
What are the key properties of ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate?
ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate is sourced from PubChem (CID 101019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).