ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate

C16H16ClNO3 — CID 54039095

IUPACethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1oc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C16H16ClNO3/c1-2-20-15(19)6-5-13-11-9-18-8-7-10-12(17)3-4-14(21-13)16(10)11/h3-6,18H,2,7-9H2,1H3
InChIKeyLLBJJRARDHUCNC-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.31
Rot. Bonds3

About ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate

ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate (PubChem CID 54039095) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
PubChem CID54039095
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1oc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C16H16ClNO3/c1-2-20-15(19)6-5-13-11-9-18-8-7-10-12(17)3-4-14(21-13)16(10)11/h3-6,18H,2,7-9H2,1H3
InChIKeyLLBJJRARDHUCNC-UHFFFAOYSA-N
XLogP3.31
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate with MolForge

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Related Compounds

3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
CID 70373876
ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169480490
ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
CID 14836292
4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one
CID 54392561
ethyl 3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enoate
CID 53441856
ethyl 3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 57360807
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
ethyl 3-(3-bromofuran-2-yl)prop-2-enoate
CID 105422223
ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
CID 170181231
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate (CID 54039095) is ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate is CCOC(=O)C=Cc1oc2ccc(Cl)c3c2c1CNCC3.
What is the InChIKey of ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
The InChIKey is LLBJJRARDHUCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-20-15(19)6-5-13-11-9-18-8-7-10-12(17)3-4-14(21-13)16(10)11/h3-6,18H,2,7-9H2,1H3.
What are the key properties of ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate has a molecular weight of 305.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate is sourced from PubChem (CID 54039095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).