dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate

C9H15NO4 — CID 58854681

IUPACdimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)C1
InChIInChI=1S/C9H15NO4/c1-10-5-6(8(11)13-2)4-7(10)9(12)14-3/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyBOAHJBIVBLRAKH-BQBZGAKWSA-N
MW201.22 g/mol
LogP-0.35
Rot. Bonds2

About dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate

dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate (PubChem CID 58854681) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
PubChem CID58854681
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namedimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)C1
InChIInChI=1S/C9H15NO4/c1-10-5-6(8(11)13-2)4-7(10)9(12)14-3/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyBOAHJBIVBLRAKH-BQBZGAKWSA-N
XLogP-0.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 154464394
methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
CID 118068295
methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
CID 50978782
methyl 1-methyl-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 143902900
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
methyl 5-(methoxycarbonylamino)-1-methylpiperidine-3-carboxylate
CID 112542985
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
CID 121299771
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
CID 50961504
methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
CID 50973945
ethane;methyl 1-methyl-5-propan-2-ylpiperidine-2-carboxylate
CID 176934666

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate (CID 58854681) is dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)C1.
What is the InChIKey of dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate?
The InChIKey is BOAHJBIVBLRAKH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-10-5-6(8(11)13-2)4-7(10)9(12)14-3/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate has a molecular weight of 201.22 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 58854681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).