1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one

C12H24N2O2 — CID 72919188

IUPAC1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](C(C)C)[C@@H](N)C1
InChIInChI=1S/C12H24N2O2/c1-4-16-6-5-12(15)14-7-10(9(2)3)11(13)8-14/h9-11H,4-8,13H2,1-3H3/t10-,11+/m1/s1
InChIKeyOQGIDACHZPGZMS-MNOVXSKESA-N
MW228.34 g/mol
LogP0.85
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one

1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one (PubChem CID 72919188) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one
PubChem CID72919188
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](C(C)C)[C@@H](N)C1
InChIInChI=1S/C12H24N2O2/c1-4-16-6-5-12(15)14-7-10(9(2)3)11(13)8-14/h9-11H,4-8,13H2,1-3H3/t10-,11+/m1/s1
InChIKeyOQGIDACHZPGZMS-MNOVXSKESA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one (CID 72919188) is 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one is CCOCCC(=O)N1C[C@H](C(C)C)[C@@H](N)C1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one?
The InChIKey is OQGIDACHZPGZMS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-16-6-5-12(15)14-7-10(9(2)3)11(13)8-14/h9-11H,4-8,13H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one?
1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-3-ethoxypropan-1-one is sourced from PubChem (CID 72919188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).