1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C25H40F4N2O10 — CID 158479662

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](COC(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO5.C12H19F2NO5/c1-13(2,3)21-12(18)16-6-8(7-20-11(14)15)5-9(16)10(17)19-4;1-12(2,3)20-11(18)15-5-7(6-19-10(13)14)4-8(15)9(16)17/h8-9,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3,(H,16,17)/t8-,9-;7-,8-/m00/s1
InChIKeyHHJFFAYQOJPIKJ-LGMBHIPDSA-N
MW604.59 g/mol
LogP3.96
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158479662) has the molecular formula C25H40F4N2O10 and a molecular weight of 604.59 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158479662
Molecular FormulaC25H40F4N2O10
Molecular Weight604.59 g/mol
Exact Mass604.26
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](COC(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO5.C12H19F2NO5/c1-13(2,3)21-12(18)16-6-8(7-20-11(14)15)5-9(16)10(17)19-4;1-12(2,3)20-11(18)15-5-7(6-19-10(13)14)4-8(15)9(16)17/h8-9,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3,(H,16,17)/t8-,9-;7-,8-/m00/s1
InChIKeyHHJFFAYQOJPIKJ-LGMBHIPDSA-N
XLogP3.96
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158479662) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](COC(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HHJFFAYQOJPIKJ-LGMBHIPDSA-N. The full InChI is InChI=1S/C13H21F2NO5.C12H19F2NO5/c1-13(2,3)21-12(18)16-6-8(7-20-11(14)15)5-9(16)10(17)19-4;1-12(2,3)20-11(18)15-5-7(6-19-10(13)14)4-8(15)9(16)17/h8-9,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3,(H,16,17)/t8-,9-;7-,8-/m00/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158479662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).