N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C20H22N2O4 — CID 110202444

IUPACN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c23-12-16-10-22(9-14-4-2-1-3-5-14)11-17(16)21-20(24)15-6-7-18-19(8-15)26-13-25-18/h1-8,16-17,23H,9-13H2,(H,21,24)/t16-,17+/m0/s1
InChIKeySAMVTCKARCWUCS-DLBZAZTESA-N
MW354.41 g/mol
LogP1.64
Rot. Bonds5

About N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110202444) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID110202444
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c23-12-16-10-22(9-14-4-2-1-3-5-14)11-17(16)21-20(24)15-6-7-18-19(8-15)26-13-25-18/h1-8,16-17,23H,9-13H2,(H,21,24)/t16-,17+/m0/s1
InChIKeySAMVTCKARCWUCS-DLBZAZTESA-N
XLogP1.64
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
CID 110202451
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202522
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-[(3S,4R)-4-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
CID 110202536
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
CID 97039811
N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 154564329
N-[1-[(2,6-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
CID 171142642
N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide
CID 110202549
N-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-3-pyrrol-1-ylbenzamide
CID 75393508
N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide
CID 130204042
N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
CID 101077011

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 110202444) is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SAMVTCKARCWUCS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22N2O4/c23-12-16-10-22(9-14-4-2-1-3-5-14)11-17(16)21-20(24)15-6-7-18-19(8-15)26-13-25-18/h1-8,16-17,23H,9-13H2,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110202444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).