methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate

C14H16N2O5 — CID 103543283

IUPACmethyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc3c(cc2N)OCO3)C1
InChIInChI=1S/C14H16N2O5/c1-19-14(18)8-2-3-16(6-8)13(17)9-4-11-12(5-10(9)15)21-7-20-11/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyOVPHVZJWAAPKTA-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.63
Rot. Bonds2

About methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate

methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 103543283) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
PubChem CID103543283
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc3c(cc2N)OCO3)C1
InChIInChI=1S/C14H16N2O5/c1-19-14(18)8-2-3-16(6-8)13(17)9-4-11-12(5-10(9)15)21-7-20-11/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyOVPHVZJWAAPKTA-UHFFFAOYSA-N
XLogP0.63
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103543500
methyl 1-(1,3-dihydro-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylate
CID 78986505
(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 103543301
methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
CID 102705142
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
methyl 1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 103717650
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669
(6-amino-1,3-benzodioxol-5-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 103543065
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103543276

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate (CID 103543283) is methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2cc3c(cc2N)OCO3)C1.
What is the InChIKey of methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is OVPHVZJWAAPKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-19-14(18)8-2-3-16(6-8)13(17)9-4-11-12(5-10(9)15)21-7-20-11/h4-5,8H,2-3,6-7,15H2,1H3.
What are the key properties of methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate?
methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 103543283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).