tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate

C20H27F2NO3 — CID 134368175

IUPACtert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
SMILESCCCCC(=O)C1CC(c2cc(F)cc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27F2NO3/c1-5-6-7-18(24)17-10-14(13-8-15(21)11-16(22)9-13)12-23(17)19(25)26-20(2,3)4/h8-9,11,14,17H,5-7,10,12H2,1-4H3
InChIKeyCKTHCXLFSPVIMH-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate

tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate (PubChem CID 134368175) has the molecular formula C20H27F2NO3 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
PubChem CID134368175
Molecular FormulaC20H27F2NO3
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nametert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
SMILESCCCCC(=O)C1CC(c2cc(F)cc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27F2NO3/c1-5-6-7-18(24)17-10-14(13-8-15(21)11-16(22)9-13)12-23(17)19(25)26-20(2,3)4/h8-9,11,14,17H,5-7,10,12H2,1-4H3
InChIKeyCKTHCXLFSPVIMH-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid
CID 58263244
tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694625
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 138680436
tert-butyl 3-nonanoylmorpholine-4-carboxylate
CID 103554093
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1H-pyrazol-4-yl)pyrrolidine-2-carboxylic acid
CID 165163485
sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)
CID 159277653
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate (CID 134368175) is tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate is CCCCC(=O)C1CC(c2cc(F)cc(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate?
The InChIKey is CKTHCXLFSPVIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO3/c1-5-6-7-18(24)17-10-14(13-8-15(21)11-16(22)9-13)12-23(17)19(25)26-20(2,3)4/h8-9,11,14,17H,5-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate?
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).