(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N2O4 — CID 52511476

IUPAC(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccccc1N1CC[C@@H](CNC(=O)[C@@H]2COc3ccccc3O2)C1
InChIInChI=1S/C21H24N2O4/c1-25-17-7-3-2-6-16(17)23-11-10-15(13-23)12-22-21(24)20-14-26-18-8-4-5-9-19(18)27-20/h2-9,15,20H,10-14H2,1H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyGDUSRYDAHBWNFF-YWZLYKJASA-N
MW368.43 g/mol
LogP2.48
Rot. Bonds5

About (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52511476) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52511476
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccccc1N1CC[C@@H](CNC(=O)[C@@H]2COc3ccccc3O2)C1
InChIInChI=1S/C21H24N2O4/c1-25-17-7-3-2-6-16(17)23-11-10-15(13-23)12-22-21(24)20-14-26-18-8-4-5-9-19(18)27-20/h2-9,15,20H,10-14H2,1H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyGDUSRYDAHBWNFF-YWZLYKJASA-N
XLogP2.48
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167891514
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98731066
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 52508647
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119870931
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29139321
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119870937
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111950229

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52511476) is (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccccc1N1CC[C@@H](CNC(=O)[C@@H]2COc3ccccc3O2)C1.
What is the InChIKey of (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GDUSRYDAHBWNFF-YWZLYKJASA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-17-7-3-2-6-16(17)23-11-10-15(13-23)12-22-21(24)20-14-26-18-8-4-5-9-19(18)27-20/h2-9,15,20H,10-14H2,1H3,(H,22,24)/t15-,20-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52511476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).