methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate

C16H20N2O6 — CID 56804659

IUPACmethyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O6/c1-22-16(21)12-5-11(19)7-18(12)8-15(20)17-6-10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12,19H,5-9H2,1H3,(H,17,20)/t11-,12+/m1/s1
InChIKeyBAPUNVKKGGNPBR-NEPJUHHUSA-N
MW336.34 g/mol
LogP-0.36
Rot. Bonds5

About methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 56804659) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID56804659
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O6/c1-22-16(21)12-5-11(19)7-18(12)8-15(20)17-6-10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12,19H,5-9H2,1H3,(H,17,20)/t11-,12+/m1/s1
InChIKeyBAPUNVKKGGNPBR-NEPJUHHUSA-N
XLogP-0.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate 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

methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 40810312
methyl 4-hydroxy-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-2-carboxylate
CID 112632836
methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124505777
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
methyl (2S,4S)-1-(2-chloroprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylate
CID 71850543
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate (CID 56804659) is methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BAPUNVKKGGNPBR-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-22-16(21)12-5-11(19)7-18(12)8-15(20)17-6-10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12,19H,5-9H2,1H3,(H,17,20)/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 336.34 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 56804659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).