(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H19NO3 — CID 11863633

IUPAC(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)CNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1
InChIKeyMQZLINDXEIXGOM-YTWAJWBKSA-N
MW237.30 g/mol
LogP1.28
Rot. Bonds4

About (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11863633) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11863633
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)CNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1
InChIKeyMQZLINDXEIXGOM-YTWAJWBKSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036716
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114
(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114093134
3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 66090597
(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98251749
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529038

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11863633) is (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)CNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MQZLINDXEIXGOM-YTWAJWBKSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11863633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).