tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate

C17H23FN2O4 — CID 171905736

IUPACtert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
SMILESCc1cc(C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cc1O
InChIInChI=1S/C17H23FN2O4/c1-10-7-12(13(18)8-14(10)21)15(22)20-6-5-11(9-20)19-16(23)24-17(2,3)4/h7-8,11,21H,5-6,9H2,1-4H3,(H,19,23)
InChIKeyHFFPGEWMELPZRU-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate (PubChem CID 171905736) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
PubChem CID171905736
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nametert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
SMILESCc1cc(C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cc1O
InChIInChI=1S/C17H23FN2O4/c1-10-7-12(13(18)8-14(10)21)15(22)20-6-5-11(9-20)19-16(23)24-17(2,3)4/h7-8,11,21H,5-6,9H2,1-4H3,(H,19,23)
InChIKeyHFFPGEWMELPZRU-UHFFFAOYSA-N
XLogP2.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]carbamate
CID 171905751
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]-N-methylcarbamate
CID 171905752
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate
CID 144504426
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
tert-butyl N-[(3R)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]carbamate
CID 99832684
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate (CID 171905736) is tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate is Cc1cc(C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cc1O.
What is the InChIKey of tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is HFFPGEWMELPZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10-7-12(13(18)8-14(10)21)15(22)20-6-5-11(9-20)19-16(23)24-17(2,3)4/h7-8,11,21H,5-6,9H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 338.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171905736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).