2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid

C17H23NO4 — CID 123994938

IUPAC2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H23NO4/c19-15-13-9-5-6-10(7-9)14(13)16(20)18(15)8-11-3-1-2-4-12(11)17(21)22/h9-12,19-20H,1-8H2,(H,21,22)/t9-,10+,11?,12?
InChIKeyJTWAFZLHDJWWLG-ZYANWLCNSA-N
MW305.37 g/mol
LogP3.15
Rot. Bonds3

About 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid

2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123994938) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID123994938
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H23NO4/c19-15-13-9-5-6-10(7-9)14(13)16(20)18(15)8-11-3-1-2-4-12(11)17(21)22/h9-12,19-20H,1-8H2,(H,21,22)/t9-,10+,11?,12?
InChIKeyJTWAFZLHDJWWLG-ZYANWLCNSA-N
XLogP3.15
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate
CID 91468309
Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate
CID 91542278
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
5-[3-[4-Ethyl-2,5-dihydroxy-1-(3-hydroxypropyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53921504
16-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid
CID 54478932
4-(4-Bromobutyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54479369
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 57110625
4,8,9,10-Tetramethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90781450

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid (CID 123994938) is 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1.
What is the InChIKey of 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JTWAFZLHDJWWLG-ZYANWLCNSA-N. The full InChI is InChI=1S/C17H23NO4/c19-15-13-9-5-6-10(7-9)14(13)16(20)18(15)8-11-3-1-2-4-12(11)17(21)22/h9-12,19-20H,1-8H2,(H,21,22)/t9-,10+,11?,12?.
What are the key properties of 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123994938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).