(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C14H13NO4S — CID 23308708

IUPAC(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2
InChIInChI=1S/C14H13NO4S/c16-12-11-10(13(17)18)9-3-4-14(11,19-9)7-15(12)6-8-2-1-5-20-8/h1-5,9-11H,6-7H2,(H,17,18)/t9-,10-,11+,14+/m0/s1
InChIKeyUDUGSHGYQZDWDK-KZWBYHQPSA-N
MW291.33 g/mol
LogP1.11
Rot. Bonds3

About (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 23308708) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID23308708
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2
InChIInChI=1S/C14H13NO4S/c16-12-11-10(13(17)18)9-3-4-14(11,19-9)7-15(12)6-8-2-1-5-20-8/h1-5,9-11H,6-7H2,(H,17,18)/t9-,10-,11+,14+/m0/s1
InChIKeyUDUGSHGYQZDWDK-KZWBYHQPSA-N
XLogP1.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

methyl (1S,5R,6R,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 941324
(5R,7S)-4-oxo-N-propyl-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 86809852
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 87048663
butyl (1R,5S,6S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100815314
(5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 86809850
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4130402
(1R,5R,6R,7R)-4-oxo-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124775888
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1S,5S,6S,7R)-3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6556976

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 23308708) is (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is UDUGSHGYQZDWDK-KZWBYHQPSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-12-11-10(13(17)18)9-3-4-14(11,19-9)7-15(12)6-8-2-1-5-20-8/h1-5,9-11H,6-7H2,(H,17,18)/t9-,10-,11+,14+/m0/s1.
What are the key properties of (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 23308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).