[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate

C17H23FN2O4 — CID 174629634

IUPAC[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(C(=O)N1CCC(F)C1)c1ccc(O)cc1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)19-16(23)24-14(11-4-6-13(21)7-5-11)15(22)20-9-8-12(18)10-20/h4-7,12,14,21H,8-10H2,1-3H3,(H,19,23)
InChIKeyWGDWVXGLUVYPHE-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.53
Rot. Bonds3

About [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate

[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate (PubChem CID 174629634) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate
PubChem CID174629634
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(C(=O)N1CCC(F)C1)c1ccc(O)cc1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)19-16(23)24-14(11-4-6-13(21)7-5-11)15(22)20-9-8-12(18)10-20/h4-7,12,14,21H,8-10H2,1-3H3,(H,19,23)
InChIKeyWGDWVXGLUVYPHE-UHFFFAOYSA-N
XLogP2.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-(4-hydroxyphenyl)-2-oxoethyl]carbamic acid
CID 141274677
[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
CID 135374181
(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 99784449
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
[(3S)-3-fluoropyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 176746595
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 69345864
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate?
The IUPAC name of [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate (CID 174629634) is [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(C(=O)N1CCC(F)C1)c1ccc(O)cc1.
What is the InChIKey of [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate?
The InChIKey is WGDWVXGLUVYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)19-16(23)24-14(11-4-6-13(21)7-5-11)15(22)20-9-8-12(18)10-20/h4-7,12,14,21H,8-10H2,1-3H3,(H,19,23).
What are the key properties of [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate?
[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate has a molecular weight of 338.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 174629634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).