tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate

C17H21ClFNO3 — CID 107092124

IUPACtert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-7-6-12(10-20)15(21)9-11-4-5-14(19)13(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyIIVUYSBRQFXPFH-UHFFFAOYSA-N
MW341.81 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 107092124) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
PubChem CID107092124
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Nametert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-7-6-12(10-20)15(21)9-11-4-5-14(19)13(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyIIVUYSBRQFXPFH-UHFFFAOYSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate (CID 107092124) is tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is IIVUYSBRQFXPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-7-6-12(10-20)15(21)9-11-4-5-14(19)13(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 341.81 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).