methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate

C9H15NO3 — CID 58062513

IUPACmethyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)CN1C(C)=O
InChIInChI=1S/C9H15NO3/c1-6-4-8(9(12)13-3)10(5-6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyKLIKARWLPNUJNB-XPUUQOCRSA-N
MW185.22 g/mol
LogP0.42
Rot. Bonds1

About methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate (PubChem CID 58062513) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate
PubChem CID58062513
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)CN1C(C)=O
InChIInChI=1S/C9H15NO3/c1-6-4-8(9(12)13-3)10(5-6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyKLIKARWLPNUJNB-XPUUQOCRSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl (2S)-1-methyl-5-oxoprolinate
CID 12361160
1-(4-Carboxy-2-methyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44317192
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
Isobutyrylproline
CID 15324300
Methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
(S)-Methyl 1-methylpyrrolidine-2-carboxylate
CID 10920622
Boc-L-Pro-Ome
CID 1277666
1-tert-Butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 59436426
1-[(2S)-4-carboxy-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 44305060
1-(4-Carboxy-2-methyl-pentanoyl)-pyrrolidine-2-carboxylic acid
CID 44459063
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Methyl (S)-1-(ethoxycarbonyl)pyrrolidine-2-carboxylate
CID 11084871

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate (CID 58062513) is methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate?
The InChIKey is KLIKARWLPNUJNB-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6-4-8(9(12)13-3)10(5-6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58062513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).