(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H17NO4 — CID 98162670

IUPAC(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H17NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)(H,15,16)/t7-,8-,9+,10-/m0/s1
InChIKeySFKAVQDTLBPTMF-QEYWKRMJSA-N
MW239.27 g/mol
LogP0.56
Rot. Bonds5

About (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98162670) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98162670
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H17NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)(H,15,16)/t7-,8-,9+,10-/m0/s1
InChIKeySFKAVQDTLBPTMF-QEYWKRMJSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98162670) is (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SFKAVQDTLBPTMF-QEYWKRMJSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)(H,15,16)/t7-,8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98162670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).