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

C12H16N2O2 — CID 57412218

IUPAC(2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCCCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C12H16N2O2/c1-2-3-4-6-7-5-8-10(9(6)7)13-14-11(8)12(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7-,9+/m0/s1
InChIKeyHZGMLBXSQLGHIS-ACLDMZEESA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds4

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

(2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57412218) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57412218
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCCCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C12H16N2O2/c1-2-3-4-6-7-5-8-10(9(6)7)13-14-11(8)12(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7-,9+/m0/s1
InChIKeyHZGMLBXSQLGHIS-ACLDMZEESA-N
XLogP2.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 57412218) is (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is CCCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is HZGMLBXSQLGHIS-ACLDMZEESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-4-6-7-5-8-10(9(6)7)13-14-11(8)12(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7-,9+/m0/s1.
What are the key properties of (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2R,3S,4S)-3-butyl-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 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57412218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).