(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid

C14H17NO6 — CID 11972253

IUPAC(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C14H17NO6/c16-9(17)4-3-8(14(20)21)15-12(18)10-6-1-2-7(5-6)11(10)13(15)19/h6-8,10-11H,1-5H2,(H,16,17)(H,20,21)/t6-,7-,8+,10-,11+/m1/s1
InChIKeyDLXXALMFLHHCTQ-KFIJRQPUSA-N
MW295.29 g/mol
LogP0.34
Rot. Bonds5

About (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid

(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid (PubChem CID 11972253) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
PubChem CID11972253
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C14H17NO6/c16-9(17)4-3-8(14(20)21)15-12(18)10-6-1-2-7(5-6)11(10)13(15)19/h6-8,10-11H,1-5H2,(H,16,17)(H,20,21)/t6-,7-,8+,10-,11+/m1/s1
InChIKeyDLXXALMFLHHCTQ-KFIJRQPUSA-N
XLogP0.34
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid (CID 11972253) is (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
The InChIKey is DLXXALMFLHHCTQ-KFIJRQPUSA-N. The full InChI is InChI=1S/C14H17NO6/c16-9(17)4-3-8(14(20)21)15-12(18)10-6-1-2-7(5-6)11(10)13(15)19/h6-8,10-11H,1-5H2,(H,16,17)(H,20,21)/t6-,7-,8+,10-,11+/m1/s1.
What are the key properties of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid is sourced from PubChem (CID 11972253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).