methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate

C19H26N2O6 — CID 149079550

IUPACmethyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate
SMILESC=C1CCN(C(=O)c2cc(OC)c(OCCCC(=O)OC)cc2N)[C@H]1CO
InChIInChI=1S/C19H26N2O6/c1-12-6-7-21(15(12)11-22)19(24)13-9-16(25-2)17(10-14(13)20)27-8-4-5-18(23)26-3/h9-10,15,22H,1,4-8,11,20H2,2-3H3/t15-/m0/s1
InChIKeyQPVXZNZRWPMJTQ-HNNXBMFYSA-N
MW378.43 g/mol
LogP1.37
Rot. Bonds8

About methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate

methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate (PubChem CID 149079550) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate
PubChem CID149079550
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namemethyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate
SMILESC=C1CCN(C(=O)c2cc(OC)c(OCCCC(=O)OC)cc2N)[C@H]1CO
InChIInChI=1S/C19H26N2O6/c1-12-6-7-21(15(12)11-22)19(24)13-9-16(25-2)17(10-14(13)20)27-8-4-5-18(23)26-3/h9-10,15,22H,1,4-8,11,20H2,2-3H3/t15-/m0/s1
InChIKeyQPVXZNZRWPMJTQ-HNNXBMFYSA-N
XLogP1.37
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate?
The IUPAC name of methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate (CID 149079550) is methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate.
What is the SMILES notation for methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate?
The canonical SMILES for methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate is C=C1CCN(C(=O)c2cc(OC)c(OCCCC(=O)OC)cc2N)[C@H]1CO.
What is the InChIKey of methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate?
The InChIKey is QPVXZNZRWPMJTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-12-6-7-21(15(12)11-22)19(24)13-9-16(25-2)17(10-14(13)20)27-8-4-5-18(23)26-3/h9-10,15,22H,1,4-8,11,20H2,2-3H3/t15-/m0/s1.
What are the key properties of methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate?
methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate has a molecular weight of 378.43 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate is sourced from PubChem (CID 149079550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).