1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride

C16H19ClF2N2O3 — CID 119908410

IUPAC1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C2CCN(c3c(F)cccc3F)C2=O)CC1
InChIInChI=1S/C16H18F2N2O3.ClH/c17-11-2-1-3-12(18)14(11)20-9-6-13(15(20)21)19-7-4-10(5-8-19)16(22)23;/h1-3,10,13H,4-9H2,(H,22,23);1H
InChIKeyNCYBNUVOEFWXJU-UHFFFAOYSA-N
MW360.79 g/mol
LogP2.29
Rot. Bonds3

About 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride

1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119908410) has the molecular formula C16H19ClF2N2O3 and a molecular weight of 360.79 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119908410
Molecular FormulaC16H19ClF2N2O3
Molecular Weight360.79 g/mol
Exact Mass360.11
IUPAC Name1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C2CCN(c3c(F)cccc3F)C2=O)CC1
InChIInChI=1S/C16H18F2N2O3.ClH/c17-11-2-1-3-12(18)14(11)20-9-6-13(15(20)21)19-7-4-10(5-8-19)16(22)23;/h1-3,10,13H,4-9H2,(H,22,23);1H
InChIKeyNCYBNUVOEFWXJU-UHFFFAOYSA-N
XLogP2.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride (CID 119908410) is 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(C2CCN(c3c(F)cccc3F)C2=O)CC1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is NCYBNUVOEFWXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3.ClH/c17-11-2-1-3-12(18)14(11)20-9-6-13(15(20)21)19-7-4-10(5-8-19)16(22)23;/h1-3,10,13H,4-9H2,(H,22,23);1H.
What are the key properties of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 360.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).