(2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H25NO6 — CID 58594033

IUPAC(2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cccc3c4c(ccc23)OCC4)C[C@H]1C(=O)O
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-12-13(11-17(23)20(24)25)28-19-6-4-5-14-15(19)7-8-18-16(14)9-10-27-18/h4-8,13,17H,9-12H2,1-3H3,(H,24,25)/t13-,17+/m1/s1
InChIKeyVMXXAVOSQUBEOY-DYVFJYSZSA-N
MW399.44 g/mol
LogP3.62
Rot. Bonds3

About (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 58594033) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID58594033
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cccc3c4c(ccc23)OCC4)C[C@H]1C(=O)O
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-12-13(11-17(23)20(24)25)28-19-6-4-5-14-15(19)7-8-18-16(14)9-10-27-18/h4-8,13,17H,9-12H2,1-3H3,(H,24,25)/t13-,17+/m1/s1
InChIKeyVMXXAVOSQUBEOY-DYVFJYSZSA-N
XLogP3.62
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 58594033) is (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2cccc3c4c(ccc23)OCC4)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VMXXAVOSQUBEOY-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-12-13(11-17(23)20(24)25)28-19-6-4-5-14-15(19)7-8-18-16(14)9-10-27-18/h4-8,13,17H,9-12H2,1-3H3,(H,24,25)/t13-,17+/m1/s1.
What are the key properties of (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,2-dihydrobenzo[e][1]benzofuran-6-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58594033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).