tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate

C18H25FN2O3 — CID 139795054

IUPACtert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25FN2O3/c1-13(22)21(11-14-5-7-15(19)8-6-14)16-9-10-20(12-16)17(23)24-18(2,3)4/h5-8,16H,9-12H2,1-4H3
InChIKeyAMZGAJLOUCKMBQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 139795054) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate
PubChem CID139795054
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25FN2O3/c1-13(22)21(11-14-5-7-15(19)8-6-14)16-9-10-20(12-16)17(23)24-18(2,3)4/h5-8,16H,9-12H2,1-4H3
InChIKeyAMZGAJLOUCKMBQ-UHFFFAOYSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 20895670
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
(S)-tert-butyl 2-(((S)-1-phenylethyl)carbamoyl)pyrrolidine-1-carboxylate
CID 15075053
[2-Fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609727
(S)-N-(2,4-difluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578113
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
CID 24790641
(S)-tert-butyl 2-((S)-2-((2,4-difluorobenzyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944110
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 20895669
1-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 50747032
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate (CID 139795054) is tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate is CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AMZGAJLOUCKMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-13(22)21(11-14-5-7-15(19)8-6-14)16-9-10-20(12-16)17(23)24-18(2,3)4/h5-8,16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139795054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).