1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate

C18H24F2N2O4 — CID 68862811

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F2N2O4/c1-18(2,3)26-17(24)22-10-13(8-15(22)16(23)25-4)21-9-11-5-6-12(19)7-14(11)20/h5-7,13,15,21H,8-10H2,1-4H3/t13-,15+/m1/s1
InChIKeyVCSFGLUOMLUULQ-HIFRSBDPSA-N
MW370.40 g/mol
LogP2.61
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 68862811) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID68862811
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F2N2O4/c1-18(2,3)26-17(24)22-10-13(8-15(22)16(23)25-4)21-9-11-5-6-12(19)7-14(11)20/h5-7,13,15,21H,8-10H2,1-4H3/t13-,15+/m1/s1
InChIKeyVCSFGLUOMLUULQ-HIFRSBDPSA-N
XLogP2.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate (CID 68862811) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is VCSFGLUOMLUULQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-18(2,3)26-17(24)22-10-13(8-15(22)16(23)25-4)21-9-11-5-6-12(19)7-14(11)20/h5-7,13,15,21H,8-10H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68862811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).