methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate

C22H32N2O7 — CID 141060753

IUPACmethyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCC(=O)NC1CC(C(=O)OC)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C22H32N2O7/c1-6-7-8-9-19(25)23-15-12-16(22(27)31-5)24(13-15)21(26)14-10-17(28-2)20(30-4)18(11-14)29-3/h10-11,15-16H,6-9,12-13H2,1-5H3,(H,23,25)
InChIKeyUONQIGYPNZWOHF-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.16
Rot. Bonds10

About methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate

methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 141060753) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID141060753
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Namemethyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCC(=O)NC1CC(C(=O)OC)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C22H32N2O7/c1-6-7-8-9-19(25)23-15-12-16(22(27)31-5)24(13-15)21(26)14-10-17(28-2)20(30-4)18(11-14)29-3/h10-11,15-16H,6-9,12-13H2,1-5H3,(H,23,25)
InChIKeyUONQIGYPNZWOHF-UHFFFAOYSA-N
XLogP2.16
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate (CID 141060753) is methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate is CCCCCC(=O)NC1CC(C(=O)OC)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1.
What is the InChIKey of methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is UONQIGYPNZWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-6-7-8-9-19(25)23-15-12-16(22(27)31-5)24(13-15)21(26)14-10-17(28-2)20(30-4)18(11-14)29-3/h10-11,15-16H,6-9,12-13H2,1-5H3,(H,23,25).
What are the key properties of methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?
methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141060753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).