(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H19NO4 — CID 114091864

IUPAC(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CO)NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C13H19NO4/c1-2-9(6-15)14-12(16)10-7-3-4-8(5-7)11(10)13(17)18/h3-4,7-11,15H,2,5-6H2,1H3,(H,14,16)(H,17,18)/t7?,8?,9?,10-,11+/m0/s1
InChIKeyHFOOVCRORIJDHL-NTBGYTOLSA-N
MW253.30 g/mol
LogP0.40
Rot. Bonds5

About (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114091864) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114091864
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CO)NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C13H19NO4/c1-2-9(6-15)14-12(16)10-7-3-4-8(5-7)11(10)13(17)18/h3-4,7-11,15H,2,5-6H2,1H3,(H,14,16)(H,17,18)/t7?,8?,9?,10-,11+/m0/s1
InChIKeyHFOOVCRORIJDHL-NTBGYTOLSA-N
XLogP0.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114091864) is (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(CO)NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HFOOVCRORIJDHL-NTBGYTOLSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-9(6-15)14-12(16)10-7-3-4-8(5-7)11(10)13(17)18/h3-4,7-11,15H,2,5-6H2,1H3,(H,14,16)(H,17,18)/t7?,8?,9?,10-,11+/m0/s1.
What are the key properties of (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114091864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).