1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one

C9H17FN2O — CID 70382669

IUPAC1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one
SMILESCCNC(C(C)=O)[C@@H]1CNC[C@H]1F
InChIInChI=1S/C9H17FN2O/c1-3-12-9(6(2)13)7-4-11-5-8(7)10/h7-9,11-12H,3-5H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyHHIVQCPBUDZXIO-ZAZKALAHSA-N
MW188.25 g/mol
LogP0.11
Rot. Bonds4

About 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one

1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one (PubChem CID 70382669) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one
PubChem CID70382669
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one
SMILESCCNC(C(C)=O)[C@@H]1CNC[C@H]1F
InChIInChI=1S/C9H17FN2O/c1-3-12-9(6(2)13)7-4-11-5-8(7)10/h7-9,11-12H,3-5H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyHHIVQCPBUDZXIO-ZAZKALAHSA-N
XLogP0.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one (CID 70382669) is 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one is CCNC(C(C)=O)[C@@H]1CNC[C@H]1F.
What is the InChIKey of 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one?
The InChIKey is HHIVQCPBUDZXIO-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H17FN2O/c1-3-12-9(6(2)13)7-4-11-5-8(7)10/h7-9,11-12H,3-5H2,1-2H3/t7-,8-,9?/m1/s1.
What are the key properties of 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one?
1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one has a molecular weight of 188.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-1-[(3S,4S)-4-fluoropyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 70382669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).