ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate

C16H21NO4 — CID 131974821

IUPACethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C16H21NO4/c1-2-20-16(19)6-4-10-3-5-12-11(7-10)15-8-13(17-12)14(18)9-21-15/h3,5,7,13-15,17-18H,2,4,6,8-9H2,1H3/t13-,14-,15-/m1/s1
InChIKeyUBXGLVVLUCZPSD-RBSFLKMASA-N
MW291.35 g/mol
LogP1.80
Rot. Bonds4

About ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate

ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate (PubChem CID 131974821) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
PubChem CID131974821
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C16H21NO4/c1-2-20-16(19)6-4-10-3-5-12-11(7-10)15-8-13(17-12)14(18)9-21-15/h3,5,7,13-15,17-18H,2,4,6,8-9H2,1H3/t13-,14-,15-/m1/s1
InChIKeyUBXGLVVLUCZPSD-RBSFLKMASA-N
XLogP1.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate with MolForge

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Related Compounds

3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
CID 131974807
tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
CID 158538540
(1S,9S,10S)-4-(2-aminoethyl)-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 130476057
ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
CID 146439998
N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
CID 130476043
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 130476271
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476228
(1R,9R,10S)-4-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 56654246
ethyl 3-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 23003903
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 2-(6-propyl-1,2,3,4-tetrahydroquinolin-4-yl)acetate
CID 165473127
[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate
CID 175573902

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate?
The IUPAC name of ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate (CID 131974821) is ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1.
What is the InChIKey of ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate?
The InChIKey is UBXGLVVLUCZPSD-RBSFLKMASA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-20-16(19)6-4-10-3-5-12-11(7-10)15-8-13(17-12)14(18)9-21-15/h3,5,7,13-15,17-18H,2,4,6,8-9H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate?
ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate has a molecular weight of 291.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate is sourced from PubChem (CID 131974821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).