(2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C12H16N2O2 — CID 57413450

IUPAC(2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCC(C)C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C12H16N2O2/c1-5(2)3-6-7-4-8-10(9(6)7)13-14-11(8)12(15)16/h5-7,9H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1
InChIKeyJQOLBGNVBHBYTN-BKPPORCPSA-N
MW220.27 g/mol
LogP2.04
Rot. Bonds3

About (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

(2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57413450) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57413450
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCC(C)C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C12H16N2O2/c1-5(2)3-6-7-4-8-10(9(6)7)13-14-11(8)12(15)16/h5-7,9H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1
InChIKeyJQOLBGNVBHBYTN-BKPPORCPSA-N
XLogP2.04
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 57413450) is (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is CC(C)C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is JQOLBGNVBHBYTN-BKPPORCPSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-5(2)3-6-7-4-8-10(9(6)7)13-14-11(8)12(15)16/h5-7,9H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,9-/m1/s1.
What are the key properties of (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57413450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).