methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate

C11H16N2O3 — CID 101485189

IUPACmethyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(N)CN(C)C[C@@H]1c1ccco1
InChIInChI=1S/C11H16N2O3/c1-13-6-8(9-4-3-5-16-9)11(12,7-13)10(14)15-2/h3-5,8H,6-7,12H2,1-2H3/t8-,11-/m1/s1
InChIKeyBBGCBUIQRHFGJS-LDYMZIIASA-N
MW224.26 g/mol
LogP0.18
Rot. Bonds2

About methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate

methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 101485189) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID101485189
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(N)CN(C)C[C@@H]1c1ccco1
InChIInChI=1S/C11H16N2O3/c1-13-6-8(9-4-3-5-16-9)11(12,7-13)10(14)15-2/h3-5,8H,6-7,12H2,1-2H3/t8-,11-/m1/s1
InChIKeyBBGCBUIQRHFGJS-LDYMZIIASA-N
XLogP0.18
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,4R)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate
CID 101485192
1-amino-2-(furan-2-yl)cyclopropane-1-carboxylic acid
CID 55297115
methyl (1R,3S,3aR,6aS)-1-(furan-2-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400057
methyl 3-(furan-2-yl)-2-methyl-1,4-dioxane-2-carboxylate
CID 15437551
methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10683010
5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate
CID 102445544
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
[(3S,4S)-4-(furan-2-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 96744208
methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 110667373
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 51970580
2-chloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
CID 70235502
ethyl 5-[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]pentanoate
CID 97215479

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate (CID 101485189) is methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate is COC(=O)[C@@]1(N)CN(C)C[C@@H]1c1ccco1.
What is the InChIKey of methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is BBGCBUIQRHFGJS-LDYMZIIASA-N. The full InChI is InChI=1S/C11H16N2O3/c1-13-6-8(9-4-3-5-16-9)11(12,7-13)10(14)15-2/h3-5,8H,6-7,12H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate?
methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101485189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).