1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate

C16H29NO4 — CID 11243504

IUPAC1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-8-20-13(18)11-9-10-12(15(2,3)4)17(11)14(19)21-16(5,6)7/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
InChIKeyFFCHAPNQBQNUFB-RYUDHWBXSA-N
MW299.41 g/mol
LogP3.36
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate (PubChem CID 11243504) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate
PubChem CID11243504
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-8-20-13(18)11-9-10-12(15(2,3)4)17(11)14(19)21-16(5,6)7/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
InChIKeyFFCHAPNQBQNUFB-RYUDHWBXSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2s,5r)-N-boc-5-t-butylproline methyl ester
CID 10935013
O1-tert-Butyl O2,O5-dimethyl cis-pyrrolidine-1,2,5-tricarboxylate
CID 11066084
(2S,5R)-N-Boc-5-tert-butylpyrrolidine-2-carboxylic acid
CID 15280367
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 24776738
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 59610632
3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid
CID 67908594
(2S,5S)-1-tert-butyl 2-ethyl 5-methylpyrrolidine-1,2-dicarboxylate
CID 69622155
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
CID 18446446
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69473620
1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 162684463
2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 168976205
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(2-fluoroethyl)pyrrolidine-1,2-dicarboxylate
CID 169560236

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate (CID 11243504) is 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
The InChIKey is FFCHAPNQBQNUFB-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29NO4/c1-8-20-13(18)11-9-10-12(15(2,3)4)17(11)14(19)21-16(5,6)7/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.36, 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-ethyl (2S,5S)-5-tert-butylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11243504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).