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

C11H22N2O3 — CID 129496848

IUPAC3-amino-1-[(3S,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-/m0/s1
InChIKeyFKEPICUEQVYWDO-UWVGGRQHSA-N
MW230.31 g/mol
LogP-0.01
Rot. Bonds6

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

3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one (PubChem CID 129496848) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
PubChem CID129496848
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-amino-1-[(3S,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-/m0/s1
InChIKeyFKEPICUEQVYWDO-UWVGGRQHSA-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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Related Compounds

3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496844
3-amino-1-(3-hydroxy-4-methoxypyrrolidin-1-yl)propan-1-one
CID 121203853
3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 53409663
3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
CID 123578353
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
CID 121203887
3-amino-1-(2-ethyl-6-methylmorpholin-4-yl)propan-1-one
CID 119304810
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
3-amino-1-[(3R,4R)-3-methoxy-4-pyrazol-1-ylpyrrolidin-1-yl]propan-1-one
CID 129495012
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
7-amino-1-(3-ethoxypiperidin-1-yl)heptan-1-one
CID 54990000
ethyl (3S,4R)-4-amino-3-ethoxypiperidine-1-carboxylate
CID 54237477

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one (CID 129496848) is 3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(3S,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-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
The InChIKey is FKEPICUEQVYWDO-UWVGGRQHSA-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-/m0/s1.
What are the key properties of 3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one?
3-amino-1-[(3S,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-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129496848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).