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

C14H21NO3 — CID 114091575

IUPAC(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C14H21NO3/c1-4-14(2,3)15-12(16)10-8-5-6-9(7-8)11(10)13(17)18/h5-6,8-11H,4,7H2,1-3H3,(H,15,16)(H,17,18)/t8?,9?,10-,11+/m0/s1
InChIKeyXQPNMCMLHUQMNN-WFBLGPOFSA-N
MW251.33 g/mol
LogP1.81
Rot. Bonds4

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

(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114091575) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114091575
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C14H21NO3/c1-4-14(2,3)15-12(16)10-8-5-6-9(7-8)11(10)13(17)18/h5-6,8-11H,4,7H2,1-3H3,(H,15,16)(H,17,18)/t8?,9?,10-,11+/m0/s1
InChIKeyXQPNMCMLHUQMNN-WFBLGPOFSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114174147
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106252407
3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82719747
3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 64973985
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092865
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106142150
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114091575) is (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(C)(C)NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XQPNMCMLHUQMNN-WFBLGPOFSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-14(2,3)15-12(16)10-8-5-6-9(7-8)11(10)13(17)18/h5-6,8-11H,4,7H2,1-3H3,(H,15,16)(H,17,18)/t8?,9?,10-,11+/m0/s1.
What are the key properties of (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114091575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).