1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C19H24FNO6 — CID 11908691

IUPAC1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C19H24FNO6/c1-19(2,3)27-18(24)21-9-5-6-14(21)17(23)26-11-15(22)12-7-8-16(25-4)13(20)10-12/h7-8,10,14H,5-6,9,11H2,1-4H3/t14-/m0/s1
InChIKeyJNDAKGZHAKXSTO-AWEZNQCLSA-N
MW381.40 g/mol
LogP2.96
Rot. Bonds5

About 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11908691) has the molecular formula C19H24FNO6 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11908691
Molecular FormulaC19H24FNO6
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC Name1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C19H24FNO6/c1-19(2,3)27-18(24)21-9-5-6-14(21)17(23)26-11-15(22)12-7-8-16(25-4)13(20)10-12/h7-8,10,14H,5-6,9,11H2,1-4H3/t14-/m0/s1
InChIKeyJNDAKGZHAKXSTO-AWEZNQCLSA-N
XLogP2.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
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CID 59611081
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569403
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CID 91271855
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 67991444
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 11908691) is 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is COc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is JNDAKGZHAKXSTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24FNO6/c1-19(2,3)27-18(24)21-9-5-6-14(21)17(23)26-11-15(22)12-7-8-16(25-4)13(20)10-12/h7-8,10,14H,5-6,9,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 381.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11908691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).