1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride

C17H22ClN3O4 — CID 119450444

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O4.ClH/c21-16(19-12-5-6-18-9-12)13-2-1-7-20(13)17(22)11-3-4-14-15(8-11)24-10-23-14;/h3-4,8,12-13,18H,1-2,5-7,9-10H2,(H,19,21);1H
InChIKeyWRYFJTBRJOYBER-UHFFFAOYSA-N
MW367.83 g/mol
LogP0.92
Rot. Bonds3

About 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride

1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119450444) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID119450444
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O4.ClH/c21-16(19-12-5-6-18-9-12)13-2-1-7-20(13)17(22)11-3-4-14-15(8-11)24-10-23-14;/h3-4,8,12-13,18H,1-2,5-7,9-10H2,(H,19,21);1H
InChIKeyWRYFJTBRJOYBER-UHFFFAOYSA-N
XLogP0.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
1-(3,4-dichlorobenzoyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119453399
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
CID 94814435
1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide
CID 60612988
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride (CID 119450444) is 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NC1CCNC1)C1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is WRYFJTBRJOYBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c21-16(19-12-5-6-18-9-12)13-2-1-7-20(13)17(22)11-3-4-14-15(8-11)24-10-23-14;/h3-4,8,12-13,18H,1-2,5-7,9-10H2,(H,19,21);1H.
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride?
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119450444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).