(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine

C13H25FN2 — CID 122545831

IUPAC(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine
SMILESCC[C@H]1CCCN(CCN2CC[C@@H](F)C2)C1
InChIInChI=1S/C13H25FN2/c1-2-12-4-3-6-15(10-12)8-9-16-7-5-13(14)11-16/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyDOBAWVSYJJBCTN-QWHCGFSZSA-N
MW228.35 g/mol
LogP2.15
Rot. Bonds4

About (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine

(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine (PubChem CID 122545831) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine
PubChem CID122545831
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC Name(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine
SMILESCC[C@H]1CCCN(CCN2CC[C@@H](F)C2)C1
InChIInChI=1S/C13H25FN2/c1-2-12-4-3-6-15(10-12)8-9-16-7-5-13(14)11-16/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyDOBAWVSYJJBCTN-QWHCGFSZSA-N
XLogP2.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine?
The IUPAC name of (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine (CID 122545831) is (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine.
What is the SMILES notation for (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine?
The canonical SMILES for (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine is CC[C@H]1CCCN(CCN2CC[C@@H](F)C2)C1.
What is the InChIKey of (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine?
The InChIKey is DOBAWVSYJJBCTN-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H25FN2/c1-2-12-4-3-6-15(10-12)8-9-16-7-5-13(14)11-16/h12-13H,2-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine?
(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine has a molecular weight of 228.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine is sourced from PubChem (CID 122545831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).