ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate

C14H18N2O4 — CID 168513665

IUPACethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
SMILESCCOC(=O)Nc1cc2c(cc1N1CCCC1)OCO2
InChIInChI=1S/C14H18N2O4/c1-2-18-14(17)15-10-7-12-13(20-9-19-12)8-11(10)16-5-3-4-6-16/h7-8H,2-6,9H2,1H3,(H,15,17)
InChIKeyPETZUCZERNOSFI-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.58
Rot. Bonds3

About ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate

ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate (PubChem CID 168513665) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
PubChem CID168513665
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
SMILESCCOC(=O)Nc1cc2c(cc1N1CCCC1)OCO2
InChIInChI=1S/C14H18N2O4/c1-2-18-14(17)15-10-7-12-13(20-9-19-12)8-11(10)16-5-3-4-6-16/h7-8H,2-6,9H2,1H3,(H,15,17)
InChIKeyPETZUCZERNOSFI-UHFFFAOYSA-N
XLogP2.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate
CID 168521958
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate
CID 13123931
ethyl N-[3-[(5-carbamoyl-2-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]carbamate
CID 46700228
2-hydroxyethyl N-(6-chloro-1,3-benzodioxol-5-yl)carbamate
CID 79346610
ethyl N-[3-[methyl-[(2-piperidin-1-ylphenyl)methyl]carbamoyl]phenyl]carbamate
CID 24551621
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326380
2-chloro-N-(5-methyl-2-piperidin-1-ylphenyl)acetamide
CID 45371722
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
CID 12596796
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
N-(6-methyl-1,3-benzodioxol-5-yl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)acetamide
CID 56854370

Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate (CID 168513665) is ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate is CCOC(=O)Nc1cc2c(cc1N1CCCC1)OCO2.
What is the InChIKey of ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate?
The InChIKey is PETZUCZERNOSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-18-14(17)15-10-7-12-13(20-9-19-12)8-11(10)16-5-3-4-6-16/h7-8H,2-6,9H2,1H3,(H,15,17).
What are the key properties of ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate?
ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate has a molecular weight of 278.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 168513665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).