(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C18H21NO5 — CID 135110128

IUPAC(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1cc(C)c(CC(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(C)c1
InChIInChI=1S/C18H21NO5/c1-10-4-11(2)13(12(3)5-10)6-14(20)19-8-17(15(21)22)7-18(17,9-19)16(23)24/h4-5H,6-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+
InChIKeyUZUBGJRGNZVERA-HDICACEKSA-N
MW331.37 g/mol
LogP1.54
Rot. Bonds4

About (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135110128) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135110128
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1cc(C)c(CC(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(C)c1
InChIInChI=1S/C18H21NO5/c1-10-4-11(2)13(12(3)5-10)6-14(20)19-8-17(15(21)22)7-18(17,9-19)16(23)24/h4-5H,6-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+
InChIKeyUZUBGJRGNZVERA-HDICACEKSA-N
XLogP1.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135110128) is (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is Cc1cc(C)c(CC(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(C)c1.
What is the InChIKey of (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is UZUBGJRGNZVERA-HDICACEKSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10-4-11(2)13(12(3)5-10)6-14(20)19-8-17(15(21)22)7-18(17,9-19)16(23)24/h4-5H,6-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+.
What are the key properties of (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135110128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).