[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C16H19ClFNO3 — CID 174803573

IUPAC[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC[C@@H](C(=O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H19ClFNO3/c1-16(2,3)15(21)22-19-7-6-11(9-19)14(20)10-4-5-12(17)13(18)8-10/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyRMGWPXRPSUXTQL-LLVKDONJSA-N
MW327.78 g/mol
LogP3.49
Rot. Bonds3

About [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174803573) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174803573
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC[C@@H](C(=O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H19ClFNO3/c1-16(2,3)15(21)22-19-7-6-11(9-19)14(20)10-4-5-12(17)13(18)8-10/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyRMGWPXRPSUXTQL-LLVKDONJSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[4-(5-fluorothiophene-2-carbonyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175261398
[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174802403
4-chloro-3-fluorobenzoic acid
CID 2736536
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174800010
(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 107994389
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174803573) is [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC[C@@H](C(=O)c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RMGWPXRPSUXTQL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-16(2,3)15(21)22-19-7-6-11(9-19)14(20)10-4-5-12(17)13(18)8-10/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 327.78 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174803573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).