(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H11NO4 — CID 146565043

IUPAC(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(=O)O)N2C(=O)O
InChIInChI=1S/C9H11NO4/c1-4-2-5-3-6(4)7(8(11)12)10(5)9(13)14/h5-7H,1-3H2,(H,11,12)(H,13,14)/t5-,6-,7+/m1/s1
InChIKeyRAWPAZMDGJKXRX-QYNIQEEDSA-N
MW197.19 g/mol
LogP0.77
Rot. Bonds1

About (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 146565043) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID146565043
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(=O)O)N2C(=O)O
InChIInChI=1S/C9H11NO4/c1-4-2-5-3-6(4)7(8(11)12)10(5)9(13)14/h5-7H,1-3H2,(H,11,12)(H,13,14)/t5-,6-,7+/m1/s1
InChIKeyRAWPAZMDGJKXRX-QYNIQEEDSA-N
XLogP0.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 146565043) is (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is C=C1C[C@@H]2C[C@H]1[C@@H](C(=O)O)N2C(=O)O.
What is the InChIKey of (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is RAWPAZMDGJKXRX-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-2-5-3-6(4)7(8(11)12)10(5)9(13)14/h5-7H,1-3H2,(H,11,12)(H,13,14)/t5-,6-,7+/m1/s1.
What are the key properties of (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 146565043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).