methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate

C19H27NO4 — CID 164586379

IUPACmethyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCCCCCO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C19H27NO4/c1-22-19(21)14-6-7-16-17-13-15(8-9-20-17)23-10-4-2-3-5-11-24-18(16)12-14/h6-7,12,15,17,20H,2-5,8-11,13H2,1H3/t15-,17-/m0/s1
InChIKeyNRYKWOQPBNPPOI-RDJZCZTQSA-N
MW333.43 g/mol
LogP3.24
Rot. Bonds1

About methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate

methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate (PubChem CID 164586379) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate
PubChem CID164586379
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCCCCCO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C19H27NO4/c1-22-19(21)14-6-7-16-17-13-15(8-9-20-17)23-10-4-2-3-5-11-24-18(16)12-14/h6-7,12,15,17,20H,2-5,8-11,13H2,1H3/t15-,17-/m0/s1
InChIKeyNRYKWOQPBNPPOI-RDJZCZTQSA-N
XLogP3.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate with MolForge

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Related Compounds

methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate
CID 171604441
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate
CID 164586192
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
CID 125468644
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate
CID 164586411
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
CID 177175272
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
CID 164586142
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004

Frequently Asked Questions

What is the IUPAC name of methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate (CID 164586379) is methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(c1)OCCCCCCO[C@H]1CCN[C@H]2C1.
What is the InChIKey of methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate?
The InChIKey is NRYKWOQPBNPPOI-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27NO4/c1-22-19(21)14-6-7-16-17-13-15(8-9-20-17)23-10-4-2-3-5-11-24-18(16)12-14/h6-7,12,15,17,20H,2-5,8-11,13H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate?
methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 164586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).