methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate

C11H21NO2 — CID 143708498

IUPACmethyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(CCC(C)C)CN1
InChIInChI=1S/C11H21NO2/c1-8(2)4-5-9-6-10(12-7-9)11(13)14-3/h8-10,12H,4-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyHMNSIZYGNURGOM-AXDSSHIGSA-N
MW199.29 g/mol
LogP1.57
Rot. Bonds4

About methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate

methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate (PubChem CID 143708498) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
PubChem CID143708498
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(CCC(C)C)CN1
InChIInChI=1S/C11H21NO2/c1-8(2)4-5-9-6-10(12-7-9)11(13)14-3/h8-10,12H,4-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyHMNSIZYGNURGOM-AXDSSHIGSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate (CID 143708498) is methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(CCC(C)C)CN1.
What is the InChIKey of methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate?
The InChIKey is HMNSIZYGNURGOM-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)4-5-9-6-10(12-7-9)11(13)14-3/h8-10,12H,4-7H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate?
methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate has a molecular weight of 199.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 143708498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).