4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

C18H17NO5 — CID 98391054

IUPAC4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESC[C@@]12CC(=O)[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12
InChIInChI=1S/C18H17NO5/c1-17-7-11(20)18(2,8-17)13-12(17)14(21)19(15(13)22)10-5-3-9(4-6-10)16(23)24/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-,17+,18+/m0/s1
InChIKeyQBBIKAMODROGHL-RPLLJCPNSA-N
MW327.34 g/mol
LogP1.88
Rot. Bonds2

About 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (PubChem CID 98391054) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
PubChem CID98391054
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESC[C@@]12CC(=O)[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12
InChIInChI=1S/C18H17NO5/c1-17-7-11(20)18(2,8-17)13-12(17)14(21)19(15(13)22)10-5-3-9(4-6-10)16(23)24/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-,17+,18+/m0/s1
InChIKeyQBBIKAMODROGHL-RPLLJCPNSA-N
XLogP1.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid with MolForge

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Related Compounds

4-[(1S,2S,6S,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 11891660
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 99735468
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 3107458
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 102689237
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
4-[(15R,19S)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 7039997

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The IUPAC name of 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (CID 98391054) is 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is C[C@@]12CC(=O)[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12.
What is the InChIKey of 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The InChIKey is QBBIKAMODROGHL-RPLLJCPNSA-N. The full InChI is InChI=1S/C18H17NO5/c1-17-7-11(20)18(2,8-17)13-12(17)14(21)19(15(13)22)10-5-3-9(4-6-10)16(23)24/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-,17+,18+/m0/s1.
What are the key properties of 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6R,7S)-1,7-dimethyl-3,5,8-trioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 98391054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).