methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate

C17H20N2O3 — CID 10424872

IUPACmethyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
SMILESCC=C1[C@@H]2C=CC[C@@]1(NC(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C17H20N2O3/c1-4-12-11-6-5-9-17(12,19-16(20)22-3)13-7-8-15(21-2)18-14(13)10-11/h4-8,11H,9-10H2,1-3H3,(H,19,20)/t11-,17+/m1/s1
InChIKeyRBQSDLDMOHHQAP-DIFFPNOSSA-N
MW300.36 g/mol
LogP2.72
Rot. Bonds2

About methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate

methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate (PubChem CID 10424872) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
PubChem CID10424872
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
SMILESCC=C1[C@@H]2C=CC[C@@]1(NC(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C17H20N2O3/c1-4-12-11-6-5-9-17(12,19-16(20)22-3)13-7-8-15(21-2)18-14(13)10-11/h4-8,11H,9-10H2,1-3H3,(H,19,20)/t11-,17+/m1/s1
InChIKeyRBQSDLDMOHHQAP-DIFFPNOSSA-N
XLogP2.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The IUPAC name of methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate (CID 10424872) is methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The canonical SMILES for methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate is CC=C1[C@@H]2C=CC[C@@]1(NC(=O)OC)c1ccc(OC)nc1C2.
What is the InChIKey of methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The InChIKey is RBQSDLDMOHHQAP-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-12-11-6-5-9-17(12,19-16(20)22-3)13-7-8-15(21-2)18-14(13)10-11/h4-8,11H,9-10H2,1-3H3,(H,19,20)/t11-,17+/m1/s1.
What are the key properties of methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate is sourced from PubChem (CID 10424872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).