methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate

C14H20N2O3 — CID 64598858

IUPACmethyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
SMILESCOCC1CCN(c2ccc(N)c(C(=O)OC)c2)C1
InChIInChI=1S/C14H20N2O3/c1-18-9-10-5-6-16(8-10)11-3-4-13(15)12(7-11)14(17)19-2/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyGVUXXCNISWMFSR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.53
Rot. Bonds4

About methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate

methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate (PubChem CID 64598858) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
PubChem CID64598858
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
SMILESCOCC1CCN(c2ccc(N)c(C(=O)OC)c2)C1
InChIInChI=1S/C14H20N2O3/c1-18-9-10-5-6-16(8-10)11-3-4-13(15)12(7-11)14(17)19-2/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyGVUXXCNISWMFSR-UHFFFAOYSA-N
XLogP1.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.53
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

methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylate
CID 114195170
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
N-(2-amino-5-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 167815058
methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
CID 112624056
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate (CID 64598858) is methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate is COCC1CCN(c2ccc(N)c(C(=O)OC)c2)C1.
What is the InChIKey of methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is GVUXXCNISWMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-18-9-10-5-6-16(8-10)11-3-4-13(15)12(7-11)14(17)19-2/h3-4,7,10H,5-6,8-9,15H2,1-2H3.
What are the key properties of methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate?
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 64598858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).