(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

C15H19N3O4 — CID 56702984

IUPAC(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O4/c1-17-15(20)11-6-10(16)7-18(11)14(19)5-9-2-3-12-13(4-9)22-8-21-12/h2-4,10-11H,5-8,16H2,1H3,(H,17,20)/t10-,11-/m0/s1
InChIKeyQFHHJEGVPXUUCW-QWRGUYRKSA-N
MW305.33 g/mol
LogP-0.37
Rot. Bonds3

About (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56702984) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56702984
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O4/c1-17-15(20)11-6-10(16)7-18(11)14(19)5-9-2-3-12-13(4-9)22-8-21-12/h2-4,10-11H,5-8,16H2,1H3,(H,17,20)/t10-,11-/m0/s1
InChIKeyQFHHJEGVPXUUCW-QWRGUYRKSA-N
XLogP-0.37
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid
CID 153347142
2-(1,3-benzodioxol-5-yl)-N-(methylcarbamoyl)acetamide
CID 11770451
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 167750094
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide (CID 56702984) is (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is QFHHJEGVPXUUCW-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-17-15(20)11-6-10(16)7-18(11)14(19)5-9-2-3-12-13(4-9)22-8-21-12/h2-4,10-11H,5-8,16H2,1H3,(H,17,20)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 305.33 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56702984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).