1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate

C18H21F2N5O4 — CID 66915942

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2nnc(-c3ccc(F)cc3F)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N5O4/c1-18(2,3)29-17(27)24-9-11(8-14(24)16(26)28-4)25-22-15(21-23-25)12-6-5-10(19)7-13(12)20/h5-7,11,14H,8-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyGLAVXGNNZMFHSR-FZMZJTMJSA-N
MW409.39 g/mol
LogP2.34
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 66915942) has the molecular formula C18H21F2N5O4 and a molecular weight of 409.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID66915942
Molecular FormulaC18H21F2N5O4
Molecular Weight409.39 g/mol
Exact Mass409.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2nnc(-c3ccc(F)cc3F)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N5O4/c1-18(2,3)29-17(27)24-9-11(8-14(24)16(26)28-4)25-22-15(21-23-25)12-6-5-10(19)7-13(12)20/h5-7,11,14H,8-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyGLAVXGNNZMFHSR-FZMZJTMJSA-N
XLogP2.34
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 170428833
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
CID 90059873
2-cyclopropyl-5-(2-fluoro-4-methylphenyl)tetrazole
CID 178041058
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate (CID 66915942) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](n2nnc(-c3ccc(F)cc3F)n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is GLAVXGNNZMFHSR-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H21F2N5O4/c1-18(2,3)29-17(27)24-9-11(8-14(24)16(26)28-4)25-22-15(21-23-25)12-6-5-10(19)7-13(12)20/h5-7,11,14H,8-9H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 409.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[5-(2,4-difluorophenyl)tetrazol-2-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66915942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).