(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C18H21N3O3 — CID 87953851

IUPAC(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C1CC(Cc2cccc3c2OCO3)CN1
InChIInChI=1S/C18H21N3O3/c19-9-14-4-2-6-21(14)18(22)15-8-12(10-20-15)7-13-3-1-5-16-17(13)24-11-23-16/h1,3,5,12,14-15,20H,2,4,6-8,10-11H2/t12?,14-,15?/m0/s1
InChIKeyZMYJTHFLFNSHDD-BLZCZZARSA-N
MW327.38 g/mol
LogP1.45
Rot. Bonds3

About (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 87953851) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID87953851
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C1CC(Cc2cccc3c2OCO3)CN1
InChIInChI=1S/C18H21N3O3/c19-9-14-4-2-6-21(14)18(22)15-8-12(10-20-15)7-13-3-1-5-16-17(13)24-11-23-16/h1,3,5,12,14-15,20H,2,4,6-8,10-11H2/t12?,14-,15?/m0/s1
InChIKeyZMYJTHFLFNSHDD-BLZCZZARSA-N
XLogP1.45
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 87953851) is (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)C1CC(Cc2cccc3c2OCO3)CN1.
What is the InChIKey of (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZMYJTHFLFNSHDD-BLZCZZARSA-N. The full InChI is InChI=1S/C18H21N3O3/c19-9-14-4-2-6-21(14)18(22)15-8-12(10-20-15)7-13-3-1-5-16-17(13)24-11-23-16/h1,3,5,12,14-15,20H,2,4,6-8,10-11H2/t12?,14-,15?/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87953851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).