tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate

C17H22FNO3 — CID 107091958

IUPACtert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
SMILESCc1cc(F)ccc1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22FNO3/c1-11-9-13(18)5-6-14(11)15(20)12-7-8-19(10-12)16(21)22-17(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyMKYLUHQUJHSVLF-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 107091958) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID107091958
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
SMILESCc1cc(F)ccc1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22FNO3/c1-11-9-13(18)5-6-14(11)15(20)12-7-8-19(10-12)16(21)22-17(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyMKYLUHQUJHSVLF-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
CID 103554020
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate (CID 107091958) is tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate is Cc1cc(F)ccc1C(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is MKYLUHQUJHSVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-9-13(18)5-6-14(11)15(20)12-7-8-19(10-12)16(21)22-17(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107091958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).