methyl (2S)-1-butanoylpyrrolidine-2-carboxylate

C10H17NO3 — CID 14371444

IUPACmethyl (2S)-1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-5-9(12)11-7-4-6-8(11)10(13)14-2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyYDOXTIOAUXVDHL-QMMMGPOBSA-N
MW199.25 g/mol
LogP0.95
Rot. Bonds3

About methyl (2S)-1-butanoylpyrrolidine-2-carboxylate

methyl (2S)-1-butanoylpyrrolidine-2-carboxylate (PubChem CID 14371444) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S)-1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-butanoylpyrrolidine-2-carboxylate
PubChem CID14371444
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S)-1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-5-9(12)11-7-4-6-8(11)10(13)14-2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyYDOXTIOAUXVDHL-QMMMGPOBSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-butanoylpyrrolidine-2-carboxylate (CID 14371444) is methyl (2S)-1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is YDOXTIOAUXVDHL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-9(12)11-7-4-6-8(11)10(13)14-2/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
methyl (2S)-1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14371444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).