1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

C18H21N3O4 — CID 154798794

IUPAC1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CN(C(=O)c2cccc3c2OCO3)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H21N3O4/c1-20-7-12(6-19-20)15-9-21(8-13(15)10-23-2)18(22)14-4-3-5-16-17(14)25-11-24-16/h3-7,13,15H,8-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyFVXRFNVTYQRLRT-ZFWWWQNUSA-N
MW343.38 g/mol
LogP1.65
Rot. Bonds4

About 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 154798794) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID154798794
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CN(C(=O)c2cccc3c2OCO3)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H21N3O4/c1-20-7-12(6-19-20)15-9-21(8-13(15)10-23-2)18(22)14-4-3-5-16-17(14)25-11-24-16/h3-7,13,15H,8-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyFVXRFNVTYQRLRT-ZFWWWQNUSA-N
XLogP1.65
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154796944
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
CID 95974654
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
1,3-benzodioxol-4-yl-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613125
1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 100667115
1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129341517
2-(2,3-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581505
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
CID 120581501
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
CID 120762402
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 154798794) is 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is COC[C@@H]1CN(C(=O)c2cccc3c2OCO3)C[C@H]1c1cnn(C)c1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FVXRFNVTYQRLRT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20-7-12(6-19-20)15-9-21(8-13(15)10-23-2)18(22)14-4-3-5-16-17(14)25-11-24-16/h3-7,13,15H,8-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 343.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154798794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).