4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid

About 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid

4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid (PubChem CID 56834217) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid.

Molecular Properties

Compound Name	4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid
PubChem CID	56834217
Molecular Formula	C25H35NO5
Molecular Weight	429.56 g/mol
Exact Mass	429.25
IUPAC Name	4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid
SMILES	COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCC2(CCCC(=O)O)CC2)c1
InChI	InChI=1S/C25H35NO5/c1-31-18-20-5-2-4-19(16-20)17-22(27)9-7-21-8-10-23(28)26(21)15-14-25(12-13-25)11-3-6-24(29)30/h2,4-5,7,9,16,21-22,27H,3,6,8,10-15,17-18H2,1H3,(H,29,30)/b9-7+/t21-,22+/m0/s1
InChIKey	MUJFCJIWXPVPRA-ORMBLBCUSA-N
XLogP	3.71
TPSA	87.07 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid?

The IUPAC name of 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid (CID 56834217) is 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid.

What is the SMILES notation for 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid?

The canonical SMILES for 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid is COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCC2(CCCC(=O)O)CC2)c1.

What is the InChIKey of 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid?

The InChIKey is MUJFCJIWXPVPRA-ORMBLBCUSA-N. The full InChI is InChI=1S/C25H35NO5/c1-31-18-20-5-2-4-19(16-20)17-22(27)9-7-21-8-10-23(28)26(21)15-14-25(12-13-25)11-3-6-24(29)30/h2,4-5,7,9,16,21-22,27H,3,6,8,10-15,17-18H2,1H3,(H,29,30)/b9-7+/t21-,22+/m0/s1.

What are the key properties of 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid?

4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid has a molecular weight of 429.56 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid is sourced from PubChem (CID 56834217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).