tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane

C38H55F2IN2O9 — CID 165074319

IUPACtert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane
SMILESC1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1I
InChIInChI=1S/C17H24FNO4.C10H17NO3.C7H6FIO.C4H8O/c1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-10-7-4-5(8)2-3-6(7)9;1-2-4-5-3-1/h7-8,10-11H,6,9H2,1-5H3,(H,19,21);7H,5-6H2,1-4H3;2-4H,1H3;1-4H2
InChIKeyUAYGLUJZHNINFO-UHFFFAOYSA-N
MW848.76 g/mol
LogP8.88
Rot. Bonds7

About tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane

tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane (PubChem CID 165074319) has the molecular formula C38H55F2IN2O9 and a molecular weight of 848.76 g/mol. Its IUPAC name is tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane.

Molecular Properties

Compound Nametert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane
PubChem CID165074319
Molecular FormulaC38H55F2IN2O9
Molecular Weight848.76 g/mol
Exact Mass848.29
IUPAC Nametert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane
SMILESC1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1I
InChIInChI=1S/C17H24FNO4.C10H17NO3.C7H6FIO.C4H8O/c1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-10-7-4-5(8)2-3-6(7)9;1-2-4-5-3-1/h7-8,10-11H,6,9H2,1-5H3,(H,19,21);7H,5-6H2,1-4H3;2-4H,1H3;1-4H2
InChIKeyUAYGLUJZHNINFO-UHFFFAOYSA-N
XLogP8.88
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.76
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165099086
CID 165109505
CID 165109505
tert-butyl N-[5-(4-fluoro-2-methylphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165045342
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 164948900
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462070
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 160943918
tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
CID 100654268

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane?
The IUPAC name of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane (CID 165074319) is tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane.
What is the SMILES notation for tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane?
The canonical SMILES for tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane is C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1I.
What is the InChIKey of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane?
The InChIKey is UAYGLUJZHNINFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4.C10H17NO3.C7H6FIO.C4H8O/c1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-10-7-4-5(8)2-3-6(7)9;1-2-4-5-3-1/h7-8,10-11H,6,9H2,1-5H3,(H,19,21);7H,5-6H2,1-4H3;2-4H,1H3;1-4H2.
What are the key properties of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane?
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane has a molecular weight of 848.76 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane is sourced from PubChem (CID 165074319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).