methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate

C9H15NO4 — CID 54442436

IUPACmethyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)=O)C(C)C1O
InChIInChI=1S/C9H15NO4/c1-5-8(12)7(9(13)14-3)4-10(5)6(2)11/h5,7-8,12H,4H2,1-3H3/t5?,7-,8?/m1/s1
InChIKeyWPBVMSRFRXFKHM-LXBRNSGXSA-N
MW201.22 g/mol
LogP-0.61
Rot. Bonds1

About methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate

methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate (PubChem CID 54442436) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate
PubChem CID54442436
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)=O)C(C)C1O
InChIInChI=1S/C9H15NO4/c1-5-8(12)7(9(13)14-3)4-10(5)6(2)11/h5,7-8,12H,4H2,1-3H3/t5?,7-,8?/m1/s1
InChIKeyWPBVMSRFRXFKHM-LXBRNSGXSA-N
XLogP-0.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 1-acetyl-3-methylpiperidine-4-carboxylate
CID 175131976
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130991391
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
(2S)-1-acetyl-2-methoxycarbonylpiperidine-3-carboxylic acid
CID 58298372
methyl 1-carbamoyl-2-methylpyrrolidine-3-carboxylate
CID 130605326
methyl (2R,3R)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153577
methyl (2R,3S)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153578

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate (CID 54442436) is methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(C)=O)C(C)C1O.
What is the InChIKey of methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate?
The InChIKey is WPBVMSRFRXFKHM-LXBRNSGXSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-8(12)7(9(13)14-3)4-10(5)6(2)11/h5,7-8,12H,4H2,1-3H3/t5?,7-,8?/m1/s1.
What are the key properties of methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate?
methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate has a molecular weight of 201.22 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 54442436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).