[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate

C12H23NO2 — CID 59028635

IUPAC[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-5-11(14)15-9-10-7-6-8-13(10)12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyICPQRESQHJKBIV-JTQLQIEISA-N
MW213.32 g/mol
LogP2.20
Rot. Bonds3

About [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate

[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate (PubChem CID 59028635) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate
PubChem CID59028635
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-5-11(14)15-9-10-7-6-8-13(10)12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyICPQRESQHJKBIV-JTQLQIEISA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate?
The IUPAC name of [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate (CID 59028635) is [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate.
What is the SMILES notation for [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate?
The canonical SMILES for [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate is CCC(=O)OC[C@@H]1CCCN1C(C)(C)C.
What is the InChIKey of [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate?
The InChIKey is ICPQRESQHJKBIV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-11(14)15-9-10-7-6-8-13(10)12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate?
[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate has a molecular weight of 213.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate is sourced from PubChem (CID 59028635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).