tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate

C17H24FNO2 — CID 58581220

IUPACtert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H24FNO2/c1-12-7-8-13(11-15(12)18)10-14-6-5-9-19(14)16(20)21-17(2,3)4/h7-8,11,14H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyJVZUVTAANVOVQI-AWEZNQCLSA-N
MW293.38 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58581220) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID58581220
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nametert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H24FNO2/c1-12-7-8-13(11-15(12)18)10-14-6-5-9-19(14)16(20)21-17(2,3)4/h7-8,11,14H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyJVZUVTAANVOVQI-AWEZNQCLSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate (CID 58581220) is tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate is Cc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JVZUVTAANVOVQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12-7-8-13(11-15(12)18)10-14-6-5-9-19(14)16(20)21-17(2,3)4/h7-8,11,14H,5-6,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58581220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).