(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid

C18H20N2O3 — CID 10495310

IUPAC(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1C[C@H]2C[C@@H]1C1=C2C(=O)C[C@H](C(=O)O)N1
InChIInChI=1S/C18H20N2O3/c1-10(11-5-3-2-4-6-11)20-9-12-7-14(20)17-16(12)15(21)8-13(19-17)18(22)23/h2-6,10,12-14,19H,7-9H2,1H3,(H,22,23)/t10-,12+,13+,14+/m0/s1
InChIKeyDABIAZXKMMSQGJ-IGHBBLSQSA-N
MW312.37 g/mol
LogP1.72
Rot. Bonds3

About (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid

(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid (PubChem CID 10495310) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid
PubChem CID10495310
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1C[C@H]2C[C@@H]1C1=C2C(=O)C[C@H](C(=O)O)N1
InChIInChI=1S/C18H20N2O3/c1-10(11-5-3-2-4-6-11)20-9-12-7-14(20)17-16(12)15(21)8-13(19-17)18(22)23/h2-6,10,12-14,19H,7-9H2,1H3,(H,22,23)/t10-,12+,13+,14+/m0/s1
InChIKeyDABIAZXKMMSQGJ-IGHBBLSQSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid with MolForge

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Related Compounds

(2R)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylic acid
CID 142671782
(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one
CID 10703897
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
2-phenyl-1-[(1S)-1-phenylethyl]aziridine
CID 71369134
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
CID 158385385
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
4-(hydroxymethyl)-1-[(1R)-1-phenylethyl]imidazolidin-2-one
CID 66713277

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid?
The IUPAC name of (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid (CID 10495310) is (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid.
What is the SMILES notation for (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid?
The canonical SMILES for (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid is C[C@@H](c1ccccc1)N1C[C@H]2C[C@@H]1C1=C2C(=O)C[C@H](C(=O)O)N1.
What is the InChIKey of (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid?
The InChIKey is DABIAZXKMMSQGJ-IGHBBLSQSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10(11-5-3-2-4-6-11)20-9-12-7-14(20)17-16(12)15(21)8-13(19-17)18(22)23/h2-6,10,12-14,19H,7-9H2,1H3,(H,22,23)/t10-,12+,13+,14+/m0/s1.
What are the key properties of (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid?
(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid is sourced from PubChem (CID 10495310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).