tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C21H31FN2O4 — CID 70321847

IUPACtert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC(O)(c2ccc(F)cc2)C1)C(C)(C)C
InChIInChI=1S/C21H31FN2O4/c1-19(2,3)16(23-18(26)28-20(4,5)6)17(25)24-12-11-21(27,13-24)14-7-9-15(22)10-8-14/h7-10,16,27H,11-13H2,1-6H3,(H,23,26)
InChIKeyAGRKKDRARWFAMA-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70321847) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID70321847
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Nametert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC(O)(c2ccc(F)cc2)C1)C(C)(C)C
InChIInChI=1S/C21H31FN2O4/c1-19(2,3)16(23-18(26)28-20(4,5)6)17(25)24-12-11-21(27,13-24)14-7-9-15(22)10-8-14/h7-10,16,27H,11-13H2,1-6H3,(H,23,26)
InChIKeyAGRKKDRARWFAMA-UHFFFAOYSA-N
XLogP3.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403681
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78902805
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167741154
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[1-[1-(4-fluorophenyl)cyclobutanecarbonyl]piperidin-4-yl]carbamate
CID 55972279
1-tert-butyl-4-(4-fluorophenyl)piperidin-4-ol
CID 58721778
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 66752621
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70321847) is tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCC(O)(c2ccc(F)cc2)C1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AGRKKDRARWFAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-19(2,3)16(23-18(26)28-20(4,5)6)17(25)24-12-11-21(27,13-24)14-7-9-15(22)10-8-14/h7-10,16,27H,11-13H2,1-6H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 394.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70321847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).