tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

C27H30Cl2FN3O4 — CID 158616225

IUPACtert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CF)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C27H30Cl2FN3O4/c1-27(2,3)37-26(34)33-14-15(8-18(33)12-30)9-22-31-13-17-10-16(6-7-19(17)32-22)23-24(28)20(35-4)11-21(36-5)25(23)29/h6-7,10-11,13,15,18H,8-9,12,14H2,1-5H3/t15-,18+/m1/s1
InChIKeyGNUOOVDUVSLENZ-QAPCUYQASA-N
MW550.46 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 158616225) has the molecular formula C27H30Cl2FN3O4 and a molecular weight of 550.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID158616225
Molecular FormulaC27H30Cl2FN3O4
Molecular Weight550.46 g/mol
Exact Mass549.16
IUPAC Nametert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CF)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C27H30Cl2FN3O4/c1-27(2,3)37-26(34)33-14-15(8-18(33)12-30)9-22-31-13-17-10-16(6-7-19(17)32-22)23-24(28)20(35-4)11-21(36-5)25(23)29/h6-7,10-11,13,15,18H,8-9,12,14H2,1-5H3/t15-,18+/m1/s1
InChIKeyGNUOOVDUVSLENZ-QAPCUYQASA-N
XLogP6.76
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 159447577
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 162167234
tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 134321291
2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
CID 158079276
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134321684
N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 160865506
1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159591853
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
CID 144836200
1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 134321715
(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 158101169
1-[(3R,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-4-ethylpyrrolidin-1-yl]prop-2-en-1-one
CID 157301251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 158616225) is tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CF)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.
What is the InChIKey of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GNUOOVDUVSLENZ-QAPCUYQASA-N. The full InChI is InChI=1S/C27H30Cl2FN3O4/c1-27(2,3)37-26(34)33-14-15(8-18(33)12-30)9-22-31-13-17-10-16(6-7-19(17)32-22)23-24(28)20(35-4)11-21(36-5)25(23)29/h6-7,10-11,13,15,18H,8-9,12,14H2,1-5H3/t15-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 550.46 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158616225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).