1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate

C18H25NO4 — CID 169198855

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccccc2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-12-8-6-7-9-14(12)13-10-15(16(20)22-5)19(11-13)17(21)23-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeyVUFBREFAGMHSHK-HIFRSBDPSA-N
MW319.40 g/mol
LogP3.26
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 169198855) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID169198855
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccccc2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-12-8-6-7-9-14(12)13-10-15(16(20)22-5)19(11-13)17(21)23-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeyVUFBREFAGMHSHK-HIFRSBDPSA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate (CID 169198855) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](c2ccccc2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is VUFBREFAGMHSHK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-8-6-7-9-14(12)13-10-15(16(20)22-5)19(11-13)17(21)23-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169198855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).