methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate

C19H29NO3 — CID 52936664

IUPACmethyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate
SMILESCOC(=O)N1CC2=CCCC(=O)[C@@]3(C)C[C@@H](C(C)C)C[C@@H]1[C@@]23C
InChIInChI=1S/C19H29NO3/c1-12(2)13-9-15-19(4)14(11-20(15)17(22)23-5)7-6-8-16(21)18(19,3)10-13/h7,12-13,15H,6,8-11H2,1-5H3/t13-,15+,18+,19+/m0/s1
InChIKeyGBDKVIBVCLPVNC-LLBUTXAOSA-N
MW319.45 g/mol
LogP3.80
Rot. Bonds1

About methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate

methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate (PubChem CID 52936664) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate
PubChem CID52936664
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Namemethyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate
SMILESCOC(=O)N1CC2=CCCC(=O)[C@@]3(C)C[C@@H](C(C)C)C[C@@H]1[C@@]23C
InChIInChI=1S/C19H29NO3/c1-12(2)13-9-15-19(4)14(11-20(15)17(22)23-5)7-6-8-16(21)18(19,3)10-13/h7,12-13,15H,6,8-11H2,1-5H3/t13-,15+,18+,19+/m0/s1
InChIKeyGBDKVIBVCLPVNC-LLBUTXAOSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate?
The IUPAC name of methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate (CID 52936664) is methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate.
What is the SMILES notation for methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate?
The canonical SMILES for methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate is COC(=O)N1CC2=CCCC(=O)[C@@]3(C)C[C@@H](C(C)C)C[C@@H]1[C@@]23C.
What is the InChIKey of methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate?
The InChIKey is GBDKVIBVCLPVNC-LLBUTXAOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)13-9-15-19(4)14(11-20(15)17(22)23-5)7-6-8-16(21)18(19,3)10-13/h7,12-13,15H,6,8-11H2,1-5H3/t13-,15+,18+,19+/m0/s1.
What are the key properties of methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate?
methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate is sourced from PubChem (CID 52936664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).