(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

C13H14F3N3O7 — CID 67769210

IUPAC(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
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N3O5.C2HF3O2/c12-11(18)19-3-5-1-4-2-13-6-7(4)14(9(6)15)8(5)10(16)17;3-2(4,5)1(6)7/h4,6-7,13H,1-3H2,(H2,12,18)(H,16,17);(H,6,7)/t4-,6+,7-;/m1./s1
InChIKeyQJDZUMHUNTUMRC-IEJFOXCFSA-N
MW381.26 g/mol
LogP-0.74
Rot. Bonds3

About (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

(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 (PubChem CID 67769210) has the molecular formula C13H14F3N3O7 and a molecular weight of 381.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67769210
Molecular FormulaC13H14F3N3O7
Molecular Weight381.26 g/mol
Exact Mass381.08
IUPAC Name(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
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N3O5.C2HF3O2/c12-11(18)19-3-5-1-4-2-13-6-7(4)14(9(6)15)8(5)10(16)17;3-2(4,5)1(6)7/h4,6-7,13H,1-3H2,(H2,12,18)(H,16,17);(H,6,7)/t4-,6+,7-;/m1./s1
InChIKeyQJDZUMHUNTUMRC-IEJFOXCFSA-N
XLogP-0.74
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-9-carboxylic acid
CID 67769319
(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
(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67769737
(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)-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
(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
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769348
sodium;(3S,6R,10R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-sulfanylacetyl]-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173339027
(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67769029
(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67856704

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QJDZUMHUNTUMRC-IEJFOXCFSA-N. The full InChI is InChI=1S/C11H13N3O5.C2HF3O2/c12-11(18)19-3-5-1-4-2-13-6-7(4)14(9(6)15)8(5)10(16)17;3-2(4,5)1(6)7/h4,6-7,13H,1-3H2,(H2,12,18)(H,16,17);(H,6,7)/t4-,6+,7-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 381.26 g/mol, XLogP of -0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67769210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).