(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

C17H21NO2 — CID 166099678

IUPAC(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESCC1(C)CCC1C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2
InChIInChI=1S/C17H21NO2/c1-17(2)8-7-13(17)16(19)18-10-11-9-14(18)12-5-3-4-6-15(12)20-11/h3-6,11,13-14H,7-10H2,1-2H3/t11-,13?,14-/m0/s1
InChIKeyFLOTZDWSGPGLKJ-UFPXDFCQSA-N
MW271.36 g/mol
LogP3.16
Rot. Bonds1

About (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (PubChem CID 166099678) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
PubChem CID166099678
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESCC1(C)CCC1C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2
InChIInChI=1S/C17H21NO2/c1-17(2)8-7-13(17)16(19)18-10-11-9-14(18)12-5-3-4-6-15(12)20-11/h3-6,11,13-14H,7-10H2,1-2H3/t11-,13?,14-/m0/s1
InChIKeyFLOTZDWSGPGLKJ-UFPXDFCQSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
CID 166099854
1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
CID 166099765
(1S,11S)-12-(cyclopropanecarbonyl)-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410124
methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 56588961
(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 174215214
12-(2-methoxybenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162830642
6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 166099717
(1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 75528953
9-(cyclopropylmethyl)-N-ethyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 162863449
(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 95985402
9-benzyl-12-(3,3-dimethylbutanoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162811046
(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51015231

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The IUPAC name of (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (CID 166099678) is (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.
What is the SMILES notation for (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The canonical SMILES for (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is CC1(C)CCC1C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2.
What is the InChIKey of (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The InChIKey is FLOTZDWSGPGLKJ-UFPXDFCQSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2)8-7-13(17)16(19)18-10-11-9-14(18)12-5-3-4-6-15(12)20-11/h3-6,11,13-14H,7-10H2,1-2H3/t11-,13?,14-/m0/s1.
What are the key properties of (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone has a molecular weight of 271.36 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is sourced from PubChem (CID 166099678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).