4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride

C16H24ClFN2O2 — CID 120592747

IUPAC4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CC(C)CC1c1cccc(F)c1.Cl
InChIInChI=1S/C16H23FN2O2.ClH/c1-11-6-15(12-4-3-5-13(17)7-12)19(10-11)16(20)8-14(9-18)21-2;/h3-5,7,11,14-15H,6,8-10,18H2,1-2H3;1H
InChIKeyQHXCXFVLEOHQRF-UHFFFAOYSA-N
MW330.83 g/mol
LogP2.52
Rot. Bonds5

About 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride

4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride (PubChem CID 120592747) has the molecular formula C16H24ClFN2O2 and a molecular weight of 330.83 g/mol. Its IUPAC name is 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride
PubChem CID120592747
Molecular FormulaC16H24ClFN2O2
Molecular Weight330.83 g/mol
Exact Mass330.15
IUPAC Name4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CC(C)CC1c1cccc(F)c1.Cl
InChIInChI=1S/C16H23FN2O2.ClH/c1-11-6-15(12-4-3-5-13(17)7-12)19(10-11)16(20)8-14(9-18)21-2;/h3-5,7,11,14-15H,6,8-10,18H2,1-2H3;1H
InChIKeyQHXCXFVLEOHQRF-UHFFFAOYSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride (CID 120592747) is 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride is COC(CN)CC(=O)N1CC(C)CC1c1cccc(F)c1.Cl.
What is the InChIKey of 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride?
The InChIKey is QHXCXFVLEOHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2.ClH/c1-11-6-15(12-4-3-5-13(17)7-12)19(10-11)16(20)8-14(9-18)21-2;/h3-5,7,11,14-15H,6,8-10,18H2,1-2H3;1H.
What are the key properties of 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride?
4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride has a molecular weight of 330.83 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride is sourced from PubChem (CID 120592747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).