2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C18H29NO4 — CID 67200495

IUPAC2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@H]2[C@@H](C1)C[C@]2(CC(=O)O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-6-12-7-13-9-18(10-15(20)21,14(13)8-12)11-19(5)16(22)23-17(2,3)4/h8,13-14H,6-7,9-11H2,1-5H3,(H,20,21)/t13-,14-,18-/m0/s1
InChIKeyYFOVGGXFKRJNKG-DEYYWGMASA-N
MW323.43 g/mol
LogP3.69
Rot. Bonds5

About 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 67200495) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID67200495
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@H]2[C@@H](C1)C[C@]2(CC(=O)O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-6-12-7-13-9-18(10-15(20)21,14(13)8-12)11-19(5)16(22)23-17(2,3)4/h8,13-14H,6-7,9-11H2,1-5H3,(H,20,21)/t13-,14-,18-/m0/s1
InChIKeyYFOVGGXFKRJNKG-DEYYWGMASA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
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 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 67200495) is 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=C[C@H]2[C@@H](C1)C[C@]2(CC(=O)O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is YFOVGGXFKRJNKG-DEYYWGMASA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-12-7-13-9-18(10-15(20)21,14(13)8-12)11-19(5)16(22)23-17(2,3)4/h8,13-14H,6-7,9-11H2,1-5H3,(H,20,21)/t13-,14-,18-/m0/s1.
What are the key properties of 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 323.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 67200495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).