(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide

C23H26N2O5 — CID 124888429

IUPAC(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1O[C@@H](C)CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N2O5/c1-15-6-3-4-8-19(15)30-16(2)13-24-22(26)18-7-5-11-25(18)23(27)17-9-10-20-21(12-17)29-14-28-20/h3-4,6,8-10,12,16,18H,5,7,11,13-14H2,1-2H3,(H,24,26)/t16-,18-/m0/s1
InChIKeyZPPJAAMIFVMJJR-WMZOPIPTSA-N
MW410.47 g/mol
LogP2.91
Rot. Bonds6

About (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide

(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide (PubChem CID 124888429) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
PubChem CID124888429
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1O[C@@H](C)CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N2O5/c1-15-6-3-4-8-19(15)30-16(2)13-24-22(26)18-7-5-11-25(18)23(27)17-9-10-20-21(12-17)29-14-28-20/h3-4,6,8-10,12,16,18H,5,7,11,13-14H2,1-2H3,(H,24,26)/t16-,18-/m0/s1
InChIKeyZPPJAAMIFVMJJR-WMZOPIPTSA-N
XLogP2.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888424
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide
CID 60612988
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543515
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119450444
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
CID 94814435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide (CID 124888429) is (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide is Cc1ccccc1O[C@@H](C)CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPPJAAMIFVMJJR-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15-6-3-4-8-19(15)30-16(2)13-24-22(26)18-7-5-11-25(18)23(27)17-9-10-20-21(12-17)29-14-28-20/h3-4,6,8-10,12,16,18H,5,7,11,13-14H2,1-2H3,(H,24,26)/t16-,18-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124888429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).