methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate

C14H18N2O4 — CID 43380297

IUPACmethyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1
InChIInChI=1S/C14H18N2O4/c1-19-14(18)10-4-5-12(11(15)8-10)20-9-13(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9,15H2,1H3
InChIKeyHYWBDCQTSUIYMQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.06
Rot. Bonds4

About methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate

methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate (PubChem CID 43380297) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
PubChem CID43380297
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1
InChIInChI=1S/C14H18N2O4/c1-19-14(18)10-4-5-12(11(15)8-10)20-9-13(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9,15H2,1H3
InChIKeyHYWBDCQTSUIYMQ-UHFFFAOYSA-N
XLogP1.06
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
CID 82064250
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
4-amino-N-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzamide
CID 82069705
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate (CID 43380297) is methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate is COC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate?
The InChIKey is HYWBDCQTSUIYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-19-14(18)10-4-5-12(11(15)8-10)20-9-13(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9,15H2,1H3.
What are the key properties of methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate?
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate has a molecular weight of 278.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate is sourced from PubChem (CID 43380297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).