(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine

C21H29NO4 — CID 139248001

IUPAC(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
SMILESCC(C)(C)OC(=O)[C@@H]1C2C=CC(C2)[C@H]1C(=O)O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C13H18O4.C8H11N/c1-13(2,3)17-12(16)10-8-5-4-7(6-8)9(10)11(14)15;1-7(9)8-5-3-2-4-6-8/h4-5,7-10H,6H2,1-3H3,(H,14,15);2-7H,9H2,1H3/t7?,8?,9-,10-;7-/m11/s1
InChIKeyGGXUBOIEJFPCBA-ARLAZJQNSA-N
MW359.47 g/mol
LogP3.56
Rot. Bonds3

About (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine

(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine (PubChem CID 139248001) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
PubChem CID139248001
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
SMILESCC(C)(C)OC(=O)[C@@H]1C2C=CC(C2)[C@H]1C(=O)O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C13H18O4.C8H11N/c1-13(2,3)17-12(16)10-8-5-4-7(6-8)9(10)11(14)15;1-7(9)8-5-3-2-4-6-8/h4-5,7-10H,6H2,1-3H3,(H,14,15);2-7H,9H2,1H3/t7?,8?,9-,10-;7-/m11/s1
InChIKeyGGXUBOIEJFPCBA-ARLAZJQNSA-N
XLogP3.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine?
The IUPAC name of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine (CID 139248001) is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine.
What is the SMILES notation for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine?
The canonical SMILES for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine is CC(C)(C)OC(=O)[C@@H]1C2C=CC(C2)[C@H]1C(=O)O.C[C@@H](N)c1ccccc1.
What is the InChIKey of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine?
The InChIKey is GGXUBOIEJFPCBA-ARLAZJQNSA-N. The full InChI is InChI=1S/C13H18O4.C8H11N/c1-13(2,3)17-12(16)10-8-5-4-7(6-8)9(10)11(14)15;1-7(9)8-5-3-2-4-6-8/h4-5,7-10H,6H2,1-3H3,(H,14,15);2-7H,9H2,1H3/t7?,8?,9-,10-;7-/m11/s1.
What are the key properties of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine?
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine has a molecular weight of 359.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine is sourced from PubChem (CID 139248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).