(1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H13NO3 — CID 14546200

IUPAC(1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)N[C@@]1(C(=O)O)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H13NO3/c1-6(12)11-10(9(13)14)5-7-2-3-8(10)4-7/h2-3,7-8H,4-5H2,1H3,(H,11,12)(H,13,14)/t7-,8+,10-/m0/s1
InChIKeyCISYFNQLQVDBLT-XKSSXDPKSA-N
MW195.22 g/mol
LogP0.54
Rot. Bonds2

About (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 14546200) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID14546200
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)N[C@@]1(C(=O)O)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H13NO3/c1-6(12)11-10(9(13)14)5-7-2-3-8(10)4-7/h2-3,7-8H,4-5H2,1H3,(H,11,12)(H,13,14)/t7-,8+,10-/m0/s1
InChIKeyCISYFNQLQVDBLT-XKSSXDPKSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.54
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,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 14546200) is (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)N[C@@]1(C(=O)O)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CISYFNQLQVDBLT-XKSSXDPKSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(12)11-10(9(13)14)5-7-2-3-8(10)4-7/h2-3,7-8H,4-5H2,1H3,(H,11,12)(H,13,14)/t7-,8+,10-/m0/s1.
What are the key properties of (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-acetamidobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 14546200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).