(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane

C17H23NO3 — CID 163874546

IUPAC(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
SMILESCC(C)C1(C)O[C@@H]2C3CC([C@@H]2O1)N(Cc1ccccc1)O3
InChIInChI=1S/C17H23NO3/c1-11(2)17(3)19-15-13-9-14(16(15)20-17)21-18(13)10-12-7-5-4-6-8-12/h4-8,11,13-16H,9-10H2,1-3H3/t13?,14?,15-,16+,17?/m0/s1
InChIKeyPNSUIANTIZSEFU-KCHSWKNTSA-N
MW289.37 g/mol
LogP2.73
Rot. Bonds3

About (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane

(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane (PubChem CID 163874546) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
PubChem CID163874546
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
SMILESCC(C)C1(C)O[C@@H]2C3CC([C@@H]2O1)N(Cc1ccccc1)O3
InChIInChI=1S/C17H23NO3/c1-11(2)17(3)19-15-13-9-14(16(15)20-17)21-18(13)10-12-7-5-4-6-8-12/h4-8,11,13-16H,9-10H2,1-3H3/t13?,14?,15-,16+,17?/m0/s1
InChIKeyPNSUIANTIZSEFU-KCHSWKNTSA-N
XLogP2.73
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(2R,4S,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 16680957
(2R,4S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102326896
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454935
N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 134851521
N-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 134926009
CID 134973998
CID 134973998
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 134998989
2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxazinane
CID 135011248
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane (CID 163874546) is (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane is CC(C)C1(C)O[C@@H]2C3CC([C@@H]2O1)N(Cc1ccccc1)O3.
What is the InChIKey of (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
The InChIKey is PNSUIANTIZSEFU-KCHSWKNTSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)17(3)19-15-13-9-14(16(15)20-17)21-18(13)10-12-7-5-4-6-8-12/h4-8,11,13-16H,9-10H2,1-3H3/t13?,14?,15-,16+,17?/m0/s1.
What are the key properties of (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane has a molecular weight of 289.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 163874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).