tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane

C13H27NO3 — CID 142306510

IUPACtert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
SMILESCC.COC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3.C2H6/c1-11(2,3)15-10(13)12-7-5-6-9(12)8-14-4;1-2/h9H,5-8H2,1-4H3;1-2H3/t9-;/m0./s1
InChIKeyLHCLZTDHCPLTIR-FVGYRXGTSA-N
MW245.36 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane

tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane (PubChem CID 142306510) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
PubChem CID142306510
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
SMILESCC.COC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3.C2H6/c1-11(2,3)15-10(13)12-7-5-6-9(12)8-14-4;1-2/h9H,5-8H2,1-4H3;1-2H3/t9-;/m0./s1
InChIKeyLHCLZTDHCPLTIR-FVGYRXGTSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
ethane;propan-2-yl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 143059682

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane (CID 142306510) is tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane is CC.COC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane?
The InChIKey is LHCLZTDHCPLTIR-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H21NO3.C2H6/c1-11(2,3)15-10(13)12-7-5-6-9(12)8-14-4;1-2/h9H,5-8H2,1-4H3;1-2H3/t9-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane?
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane has a molecular weight of 245.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 142306510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).