tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

C25H46N2O8 — CID 158217752

IUPACtert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCC1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.COCC1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO5.C12H23NO3/c1-13(2,3)19-12(16)14-7-9(8-17-4)6-10(14)11(15)18-5;1-5-9-6-10(8-14)13(7-9)11(15)16-12(2,3)4/h9-10H,6-8H2,1-5H3;9-10,14H,5-8H2,1-4H3/t2*9?,10-/m00/s1
InChIKeyGCWHQZMBCFFNAD-SIGUOUHXSA-N
MW502.65 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 158217752) has the molecular formula C25H46N2O8 and a molecular weight of 502.65 g/mol. Its IUPAC name is tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID158217752
Molecular FormulaC25H46N2O8
Molecular Weight502.65 g/mol
Exact Mass502.33
IUPAC Nametert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCC1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.COCC1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO5.C12H23NO3/c1-13(2,3)19-12(16)14-7-9(8-17-4)6-10(14)11(15)18-5;1-5-9-6-10(8-14)13(7-9)11(15)16-12(2,3)4/h9-10H,6-8H2,1-5H3;9-10,14H,5-8H2,1-4H3/t2*9?,10-/m00/s1
InChIKeyGCWHQZMBCFFNAD-SIGUOUHXSA-N
XLogP3.45
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 69672059
1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-(hydroxymethyl)-1,2-pyrrolidinedicarboxylate
CID 69675038
1,2-Pyrrolidinedicarboxylic acid, 4-(hydroxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 53740272
(4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 121356623
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
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 11044726
1-(tert-Butyl) 2-methyl (2R,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 126970246
1-(Tert-butyl) 2-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 10589368
4-Hydroxymethyl-pyrrolidine-1,2-dicarboxylic acid di-tert-butyl ester
CID 18967915
1-Tert-butoxycarbonyl-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 23595315
1-(tert-Butyl) 2-methyl 4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 23595753
(2S,4R)-1-(tert-butoxycarbonyl)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 53249478

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 158217752) is tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is CCC1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.COCC1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is GCWHQZMBCFFNAD-SIGUOUHXSA-N. The full InChI is InChI=1S/C13H23NO5.C12H23NO3/c1-13(2,3)19-12(16)14-7-9(8-17-4)6-10(14)11(15)18-5;1-5-9-6-10(8-14)13(7-9)11(15)16-12(2,3)4/h9-10H,6-8H2,1-5H3;9-10,14H,5-8H2,1-4H3/t2*9?,10-/m00/s1.
What are the key properties of tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 502.65 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 158217752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).