4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid

C16H25NO7 — CID 88568572

IUPAC4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
SMILESCCOC(=O)[C@H]1C[C@@H](CCCC(=O)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyBNTHPZCETDJNFY-GHMZBOCLSA-N
MW343.38 g/mol
LogP1.96
Rot. Bonds6

About 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid

4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid (PubChem CID 88568572) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
PubChem CID88568572
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
SMILESCCOC(=O)[C@H]1C[C@@H](CCCC(=O)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyBNTHPZCETDJNFY-GHMZBOCLSA-N
XLogP1.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid (CID 88568572) is 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid is CCOC(=O)[C@H]1C[C@@H](CCCC(=O)O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
The InChIKey is BNTHPZCETDJNFY-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H25NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 88568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).