ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate

C18H21NO4 — CID 139231242

IUPACethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(C)ccc13)C[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H21NO4/c1-5-21-17(20)14-11-7-6-10(2)8-12(11)19-9-13-16(15(14)19)23-18(3,4)22-13/h6-8,13,16H,5,9H2,1-4H3/t13-,16-/m1/s1
InChIKeyKCDMMYJWRJQQOP-CZUORRHYSA-N
MW315.37 g/mol
LogP3.33
Rot. Bonds2

About ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate

ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate (PubChem CID 139231242) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate.

Molecular Properties

Compound Nameethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate
PubChem CID139231242
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(C)ccc13)C[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H21NO4/c1-5-21-17(20)14-11-7-6-10(2)8-12(11)19-9-13-16(15(14)19)23-18(3,4)22-13/h6-8,13,16H,5,9H2,1-4H3/t13-,16-/m1/s1
InChIKeyKCDMMYJWRJQQOP-CZUORRHYSA-N
XLogP3.33
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate?
The IUPAC name of ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate (CID 139231242) is ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate.
What is the SMILES notation for ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate?
The canonical SMILES for ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate is CCOC(=O)c1c2n(c3cc(C)ccc13)C[C@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate?
The InChIKey is KCDMMYJWRJQQOP-CZUORRHYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-21-17(20)14-11-7-6-10(2)8-12(11)19-9-13-16(15(14)19)23-18(3,4)22-13/h6-8,13,16H,5,9H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate?
ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate is sourced from PubChem (CID 139231242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).