3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid

C21H28N2O7 — CID 162280959

IUPAC3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid
SMILESO=C(O)CCOCCCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H28N2O7/c24-19(15-16-5-7-18(8-6-16)23(28)29)10-9-17-3-1-4-20(25)22(17)12-2-13-30-14-11-21(26)27/h5-10,17,19,24H,1-4,11-15H2,(H,26,27)/t17-,19?/m1/s1
InChIKeyFDLJSIUYJVRIPR-DUSLRRAJSA-N
MW420.46 g/mol
LogP2.32
Rot. Bonds12

About 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid

3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid (PubChem CID 162280959) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid
PubChem CID162280959
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid
SMILESO=C(O)CCOCCCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H28N2O7/c24-19(15-16-5-7-18(8-6-16)23(28)29)10-9-17-3-1-4-20(25)22(17)12-2-13-30-14-11-21(26)27/h5-10,17,19,24H,1-4,11-15H2,(H,26,27)/t17-,19?/m1/s1
InChIKeyFDLJSIUYJVRIPR-DUSLRRAJSA-N
XLogP2.32
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid
CID 87484019
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-2-carboxylic acid
CID 67319911
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
CID 90874034
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid?
The IUPAC name of 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid (CID 162280959) is 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid is O=C(O)CCOCCCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid?
The InChIKey is FDLJSIUYJVRIPR-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H28N2O7/c24-19(15-16-5-7-18(8-6-16)23(28)29)10-9-17-3-1-4-20(25)22(17)12-2-13-30-14-11-21(26)27/h5-10,17,19,24H,1-4,11-15H2,(H,26,27)/t17-,19?/m1/s1.
What are the key properties of 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid?
3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid has a molecular weight of 420.46 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid is sourced from PubChem (CID 162280959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).