(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

C12H14F2N2O2 — CID 121289998

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCC(C)(C)n1nc(C(=O)O)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C12H14F2N2O2/c1-11(2,3)16-9-7(8(15-16)10(17)18)5-4-6(5)12(9,13)14/h5-6H,4H2,1-3H3,(H,17,18)/t5-,6+/m0/s1
InChIKeyYCCNNSYYSXTRSB-NTSWFWBYSA-N
MW256.25 g/mol
LogP2.55
Rot. Bonds1

About (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (PubChem CID 121289998) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
PubChem CID121289998
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCC(C)(C)n1nc(C(=O)O)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C12H14F2N2O2/c1-11(2,3)16-9-7(8(15-16)10(17)18)5-4-6(5)12(9,13)14/h5-6H,4H2,1-3H3,(H,17,18)/t5-,6+/m0/s1
InChIKeyYCCNNSYYSXTRSB-NTSWFWBYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (CID 121289998) is (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.
What is the SMILES notation for (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The canonical SMILES for (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is CC(C)(C)n1nc(C(=O)O)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The InChIKey is YCCNNSYYSXTRSB-NTSWFWBYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-11(2,3)16-9-7(8(15-16)10(17)18)5-4-6(5)12(9,13)14/h5-6H,4H2,1-3H3,(H,17,18)/t5-,6+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is sourced from PubChem (CID 121289998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).