(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

C12H14N2O3 — CID 22691464

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1
InChIInChI=1S/C12H14N2O3/c15-12(9-2-1-5-13-9)14-8-3-4-10-11(6-8)17-7-16-10/h3-4,6,9,13H,1-2,5,7H2,(H,14,15)/t9-/m0/s1
InChIKeyAISQTYVQQCYXGI-VIFPVBQESA-N
MW234.25 g/mol
LogP1.11
Rot. Bonds2

About (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 22691464) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
PubChem CID22691464
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1
InChIInChI=1S/C12H14N2O3/c15-12(9-2-1-5-13-9)14-8-3-4-10-11(6-8)17-7-16-10/h3-4,6,9,13H,1-2,5,7H2,(H,14,15)/t9-/m0/s1
InChIKeyAISQTYVQQCYXGI-VIFPVBQESA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119668954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide;hydrochloride
CID 119669203
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-2-carboxamide
CID 119279066
N-(1,3-benzodioxol-5-yl)-5-methylpiperazine-2-carboxamide
CID 63103835
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 18073046
(2R)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)piperidine-2-carboxamide
CID 119889210
N-(1,3-benzodioxol-5-yl)-6-oxodiazinane-3-carboxamide
CID 78270217
(2S)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrrolidine-2-carboxamide
CID 110837751
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (CID 22691464) is (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is AISQTYVQQCYXGI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(9-2-1-5-13-9)14-8-3-4-10-11(6-8)17-7-16-10/h3-4,6,9,13H,1-2,5,7H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 234.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22691464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).