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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Related Compounds

methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
CID 101111489
[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 91231468
2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
CID 131977348
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 77429753
methyl 4-[4-[(2S)-2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 145325720
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860

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).