[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride

C11H25ClF2N2O3 — CID 160591316

IUPAC[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride
SMILESCN1CC[C@@](F)(CO)C1.Cl.O.OC[C@]1(F)CCNC1
InChIInChI=1S/C6H12FNO.C5H10FNO.ClH.H2O/c1-8-3-2-6(7,4-8)5-9;6-5(4-8)1-2-7-3-5;;/h9H,2-5H2,1H3;7-8H,1-4H2;1H;1H2/t6-;5-;;/m00../s1
InChIKeyBVCLBEORFBXQPW-YDYHONENSA-N
MW306.78 g/mol
LogP-0.70
Rot. Bonds2

About [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride

[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride (PubChem CID 160591316) has the molecular formula C11H25ClF2N2O3 and a molecular weight of 306.78 g/mol. Its IUPAC name is [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride
PubChem CID160591316
Molecular FormulaC11H25ClF2N2O3
Molecular Weight306.78 g/mol
Exact Mass306.15
IUPAC Name[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride
SMILESCN1CC[C@@](F)(CO)C1.Cl.O.OC[C@]1(F)CCNC1
InChIInChI=1S/C6H12FNO.C5H10FNO.ClH.H2O/c1-8-3-2-6(7,4-8)5-9;6-5(4-8)1-2-7-3-5;;/h9H,2-5H2,1H3;7-8H,1-4H2;1H;1H2/t6-;5-;;/m00../s1
InChIKeyBVCLBEORFBXQPW-YDYHONENSA-N
XLogP-0.70
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride?
The IUPAC name of [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride (CID 160591316) is [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride.
What is the SMILES notation for [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride?
The canonical SMILES for [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride is CN1CC[C@@](F)(CO)C1.Cl.O.OC[C@]1(F)CCNC1.
What is the InChIKey of [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride?
The InChIKey is BVCLBEORFBXQPW-YDYHONENSA-N. The full InChI is InChI=1S/C6H12FNO.C5H10FNO.ClH.H2O/c1-8-3-2-6(7,4-8)5-9;6-5(4-8)1-2-7-3-5;;/h9H,2-5H2,1H3;7-8H,1-4H2;1H;1H2/t6-;5-;;/m00../s1.
What are the key properties of [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride?
[(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride has a molecular weight of 306.78 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoro-1-methylpyrrolidin-3-yl]methanol;[(3S)-3-fluoropyrrolidin-3-yl]methanol;hydrate;hydrochloride is sourced from PubChem (CID 160591316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).