2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate

C23H23NO5 — CID 11200211

IUPAC2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate
SMILESCC(=O)[C@H]1[C@@H]2CN(Cc3cc4c(cc32)OCO4)[C@H]1CCOC(=O)c1ccccc1
InChIInChI=1S/C23H23NO5/c1-14(25)22-18-12-24(11-16-9-20-21(10-17(16)18)29-13-28-20)19(22)7-8-27-23(26)15-5-3-2-4-6-15/h2-6,9-10,18-19,22H,7-8,11-13H2,1H3/t18-,19+,22+/m1/s1
InChIKeyNRJXRCNVCGDYEX-DXIQSLLYSA-N
MW393.44 g/mol
LogP3.15
Rot. Bonds5

About 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate

2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate (PubChem CID 11200211) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate
PubChem CID11200211
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate
SMILESCC(=O)[C@H]1[C@@H]2CN(Cc3cc4c(cc32)OCO4)[C@H]1CCOC(=O)c1ccccc1
InChIInChI=1S/C23H23NO5/c1-14(25)22-18-12-24(11-16-9-20-21(10-17(16)18)29-13-28-20)19(22)7-8-27-23(26)15-5-3-2-4-6-15/h2-6,9-10,18-19,22H,7-8,11-13H2,1H3/t18-,19+,22+/m1/s1
InChIKeyNRJXRCNVCGDYEX-DXIQSLLYSA-N
XLogP3.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate with MolForge

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Related Compounds

[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 10387460
[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate
CID 57393385
benzoic acid;(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 56943230
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
CID 122203040
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
[(1R,15S,16Z,17R,19R)-16-(trimethylsilylmethylidene)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 101208634
3-oxobutyl benzoate
CID 10899468
(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene
CID 10017753

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate?
The IUPAC name of 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate (CID 11200211) is 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate.
What is the SMILES notation for 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate?
The canonical SMILES for 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate is CC(=O)[C@H]1[C@@H]2CN(Cc3cc4c(cc32)OCO4)[C@H]1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate?
The InChIKey is NRJXRCNVCGDYEX-DXIQSLLYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14(25)22-18-12-24(11-16-9-20-21(10-17(16)18)29-13-28-20)19(22)7-8-27-23(26)15-5-3-2-4-6-15/h2-6,9-10,18-19,22H,7-8,11-13H2,1H3/t18-,19+,22+/m1/s1.
What are the key properties of 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate?
2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate is sourced from PubChem (CID 11200211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).