N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide

C18H23N3O4 — CID 119613771

IUPACN-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESNCC(NC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C18H23N3O4/c19-9-13(11-3-4-11)20-17(22)14-2-1-7-21(14)18(23)12-5-6-15-16(8-12)25-10-24-15/h5-6,8,11,13-14H,1-4,7,9-10,19H2,(H,20,22)
InChIKeyHNVLWSVYXVWARA-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.87
Rot. Bonds5

About N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide

N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 119613771) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
PubChem CID119613771
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESNCC(NC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C18H23N3O4/c19-9-13(11-3-4-11)20-17(22)14-2-1-7-21(14)18(23)12-5-6-15-16(8-12)25-10-24-15/h5-6,8,11,13-14H,1-4,7,9-10,19H2,(H,20,22)
InChIKeyHNVLWSVYXVWARA-UHFFFAOYSA-N
XLogP0.87
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 119612884
N-(2-amino-1-cyclopentylethyl)-1,3-benzodioxole-5-carboxamide
CID 106737541
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119450444
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
CID 94814435
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888429
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888424
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543515

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide (CID 119613771) is N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide is NCC(NC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HNVLWSVYXVWARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c19-9-13(11-3-4-11)20-17(22)14-2-1-7-21(14)18(23)12-5-6-15-16(8-12)25-10-24-15/h5-6,8,11,13-14H,1-4,7,9-10,19H2,(H,20,22).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 119613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).