(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol

C14H19NO2 — CID 140872964

IUPAC(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
SMILESCC(C)c1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C14H19NO2/c1-8(2)9-3-4-11-10(5-9)14-6-12(15-11)13(16)7-17-14/h3-5,8,12-16H,6-7H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyVQJFRLAIYVGWMV-BFHYXJOUSA-N
MW233.31 g/mol
LogP2.43
Rot. Bonds1

About (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol

(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol (PubChem CID 140872964) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol.

Molecular Properties

Compound Name(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
PubChem CID140872964
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
SMILESCC(C)c1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C14H19NO2/c1-8(2)9-3-4-11-10(5-9)14-6-12(15-11)13(16)7-17-14/h3-5,8,12-16H,6-7H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyVQJFRLAIYVGWMV-BFHYXJOUSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9R,10S)-4-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 56654246
(1S,9S,10S)-4-(2-aminoethyl)-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 130476057
3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
CID 131974807
(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole
CID 167022988
tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
CID 158538540
N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
CID 130476043
3-hydroxy-5-propan-2-yl-1,3-dihydroindol-2-one
CID 61361238
ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
CID 146439998
6-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-amine
CID 82275604
2-methyl-6-propan-2-yl-2,3-dihydro-1,3-benzoxazole
CID 58125585
(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956397
(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 58956790

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol?
The IUPAC name of (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol (CID 140872964) is (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol.
What is the SMILES notation for (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol?
The canonical SMILES for (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol is CC(C)c1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1.
What is the InChIKey of (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol?
The InChIKey is VQJFRLAIYVGWMV-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8(2)9-3-4-11-10(5-9)14-6-12(15-11)13(16)7-17-14/h3-5,8,12-16H,6-7H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol?
(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol has a molecular weight of 233.31 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol is sourced from PubChem (CID 140872964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).