[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

C14H22N2O3 — CID 91791265

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCCO[C@H]1CN(C(=O)c2cc(C)n(C)c2C)C[C@@H]1O
InChIInChI=1S/C14H22N2O3/c1-5-19-13-8-16(7-12(13)17)14(18)11-6-9(2)15(4)10(11)3/h6,12-13,17H,5,7-8H2,1-4H3/t12-,13-/m0/s1
InChIKeyKRFMSBDMMBONAL-STQMWFEESA-N
MW266.34 g/mol
LogP0.86
Rot. Bonds3

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 91791265) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID91791265
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCCO[C@H]1CN(C(=O)c2cc(C)n(C)c2C)C[C@@H]1O
InChIInChI=1S/C14H22N2O3/c1-5-19-13-8-16(7-12(13)17)14(18)11-6-9(2)15(4)10(11)3/h6,12-13,17H,5,7-8H2,1-4H3/t12-,13-/m0/s1
InChIKeyKRFMSBDMMBONAL-STQMWFEESA-N
XLogP0.86
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 91791265) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is CCO[C@H]1CN(C(=O)c2cc(C)n(C)c2C)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is KRFMSBDMMBONAL-STQMWFEESA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-19-13-8-16(7-12(13)17)14(18)11-6-9(2)15(4)10(11)3/h6,12-13,17H,5,7-8H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 266.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 91791265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).