(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C18H22FNO5 — CID 3042478

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC1(C)OCC(COC(=O)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)O1
InChIInChI=1S/C18H22FNO5/c1-18(2)24-11-14(25-18)10-23-17(22)15-7-8-16(21)20(15)9-12-3-5-13(19)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14?,15-/m0/s1
InChIKeyNESFVXPJDIYJAJ-LOACHALJSA-N
MW351.37 g/mol
LogP2.01
Rot. Bonds5

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042478) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042478
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC1(C)OCC(COC(=O)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)O1
InChIInChI=1S/C18H22FNO5/c1-18(2)24-11-14(25-18)10-23-17(22)15-7-8-16(21)20(15)9-12-3-5-13(19)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14?,15-/m0/s1
InChIKeyNESFVXPJDIYJAJ-LOACHALJSA-N
XLogP2.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042478) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CC1(C)OCC(COC(=O)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is NESFVXPJDIYJAJ-LOACHALJSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-18(2)24-11-14(25-18)10-23-17(22)15-7-8-16(21)20(15)9-12-3-5-13(19)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).