methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate

C16H25NO4 — CID 135014926

IUPACmethyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate
SMILESCOC(=O)C1(C)CC2O[C@@H]3C(C4CCC3(C)C4(C)C)N2O1
InChIInChI=1S/C16H25NO4/c1-14(2)9-6-7-15(14,3)12-11(9)17-10(20-12)8-16(4,21-17)13(18)19-5/h9-12H,6-8H2,1-5H3/t9?,10?,11?,12-,15?,16?/m1/s1
InChIKeyVYQPTUDMDRFYSW-KAMMGGMJSA-N
MW295.38 g/mol
LogP2.11
Rot. Bonds1

About methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate

methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate (PubChem CID 135014926) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate
PubChem CID135014926
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate
SMILESCOC(=O)C1(C)CC2O[C@@H]3C(C4CCC3(C)C4(C)C)N2O1
InChIInChI=1S/C16H25NO4/c1-14(2)9-6-7-15(14,3)12-11(9)17-10(20-12)8-16(4,21-17)13(18)19-5/h9-12H,6-8H2,1-5H3/t9?,10?,11?,12-,15?,16?/m1/s1
InChIKeyVYQPTUDMDRFYSW-KAMMGGMJSA-N
XLogP2.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate?
The IUPAC name of methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate (CID 135014926) is methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate.
What is the SMILES notation for methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate?
The canonical SMILES for methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate is COC(=O)C1(C)CC2O[C@@H]3C(C4CCC3(C)C4(C)C)N2O1.
What is the InChIKey of methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate?
The InChIKey is VYQPTUDMDRFYSW-KAMMGGMJSA-N. The full InChI is InChI=1S/C16H25NO4/c1-14(2)9-6-7-15(14,3)12-11(9)17-10(20-12)8-16(4,21-17)13(18)19-5/h9-12H,6-8H2,1-5H3/t9?,10?,11?,12-,15?,16?/m1/s1.
What are the key properties of methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate?
methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-5-carboxylate is sourced from PubChem (CID 135014926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).