methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate

C14H18N2O4 — CID 107075695

IUPACmethyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(N)c(O)c2)CC1C
InChIInChI=1S/C14H18N2O4/c1-8-6-16(7-10(8)14(19)20-2)13(18)9-3-4-11(15)12(17)5-9/h3-5,8,10,17H,6-7,15H2,1-2H3
InChIKeyPRLXTMPVNYXDSC-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.86
Rot. Bonds2

About methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 107075695) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID107075695
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(N)c(O)c2)CC1C
InChIInChI=1S/C14H18N2O4/c1-8-6-16(7-10(8)14(19)20-2)13(18)9-3-4-11(15)12(17)5-9/h3-5,8,10,17H,6-7,15H2,1-2H3
InChIKeyPRLXTMPVNYXDSC-UHFFFAOYSA-N
XLogP0.86
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 122139680
methyl 4-(4-amino-3-hydroxybenzoyl)morpholine-2-carboxylate
CID 107075785
(4-amino-3-hydroxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 113228287
methyl 1-(3-amino-5-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 81094450
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
methyl 1-(5-fluoropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 115694818
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
CID 107074672
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
N-[[1-(4-amino-3-hydroxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 102739429
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate (CID 107075695) is methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)c2ccc(N)c(O)c2)CC1C.
What is the InChIKey of methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is PRLXTMPVNYXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-6-16(7-10(8)14(19)20-2)13(18)9-3-4-11(15)12(17)5-9/h3-5,8,10,17H,6-7,15H2,1-2H3.
What are the key properties of methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107075695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).