3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one

C11H22N2O3 — CID 129496844

IUPAC3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCN)C[C@H]1OCC
InChIInChI=1S/C11H22N2O3/c1-3-15-9-7-13(11(14)5-6-12)8-10(9)16-4-2/h9-10H,3-8,12H2,1-2H3/t9-,10+
InChIKeyFKEPICUEQVYWDO-AOOOYVTPSA-N
MW230.31 g/mol
LogP-0.01
Rot. Bonds6

About 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one

3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one (PubChem CID 129496844) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
PubChem CID129496844
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCN)C[C@H]1OCC
InChIInChI=1S/C11H22N2O3/c1-3-15-9-7-13(11(14)5-6-12)8-10(9)16-4-2/h9-10H,3-8,12H2,1-2H3/t9-,10+
InChIKeyFKEPICUEQVYWDO-AOOOYVTPSA-N
XLogP-0.01
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one (CID 129496844) is 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one is CCO[C@H]1CN(C(=O)CCN)C[C@H]1OCC.
What is the InChIKey of 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
The InChIKey is FKEPICUEQVYWDO-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-15-9-7-13(11(14)5-6-12)8-10(9)16-4-2/h9-10H,3-8,12H2,1-2H3/t9-,10+.
What are the key properties of 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one has a molecular weight of 230.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129496844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).