N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C12H14N2O3 — CID 71645351

IUPACN-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CCNC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3/c15-12(14-9-3-4-13-6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,13H,3-4,6-7H2,(H,14,15)/t9-/m1/s1
InChIKeyWCYKGLXTWQJRIO-SECBINFHSA-N
MW234.25 g/mol
LogP0.51
Rot. Bonds2

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

N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71645351) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID71645351
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CCNC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3/c15-12(14-9-3-4-13-6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,13H,3-4,6-7H2,(H,14,15)/t9-/m1/s1
InChIKeyWCYKGLXTWQJRIO-SECBINFHSA-N
XLogP0.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119450444
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-[(3-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 114699978
3-chloro-4-iodo-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 103209637
N-(1-piperidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119474135
4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
N-(1-piperidin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 43523228

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 71645351) is N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H]1CCNC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WCYKGLXTWQJRIO-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(14-9-3-4-13-6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,13H,3-4,6-7H2,(H,14,15)/t9-/m1/s1.
What are the key properties of N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 234.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71645351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).