(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C11H12N2O3 — CID 67769319

IUPAC(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32
InChIInChI=1S/C11H12N2O3/c1-2-5-3-6-4-12-7-8(6)13(10(7)14)9(5)11(15)16/h2,6-8,12H,1,3-4H2,(H,15,16)/t6-,7+,8-/m1/s1
InChIKeyJTQHLGWRSLPWPN-GJMOJQLCSA-N
MW220.23 g/mol
LogP-0.29
Rot. Bonds2

About (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67769319) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67769319
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32
InChIInChI=1S/C11H12N2O3/c1-2-5-3-6-4-12-7-8(6)13(10(7)14)9(5)11(15)16/h2,6-8,12H,1,3-4H2,(H,15,16)/t6-,7+,8-/m1/s1
InChIKeyJTQHLGWRSLPWPN-GJMOJQLCSA-N
XLogP-0.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67769993
(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
CID 67769260
(10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 59952889
(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215915
(3S,6R,10R)-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67769210
(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70216013
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67769323
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769595
(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67769319) is (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.
What is the InChIKey of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is JTQHLGWRSLPWPN-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-5-3-6-4-12-7-8(6)13(10(7)14)9(5)11(15)16/h2,6-8,12H,1,3-4H2,(H,15,16)/t6-,7+,8-/m1/s1.
What are the key properties of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67769319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).