1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate

C17H31NO5 — CID 25067726

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(COC(C)(C)C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-8-21-13(19)17(12-22-15(2,3)4)10-9-11-18(17)14(20)23-16(5,6)7/h8-12H2,1-7H3/t17-/m0/s1
InChIKeyBGTMZEHQBCQWPS-KRWDZBQOSA-N
MW329.44 g/mol
LogP3.13
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 25067726) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID25067726
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(COC(C)(C)C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-8-21-13(19)17(12-22-15(2,3)4)10-9-11-18(17)14(20)23-16(5,6)7/h8-12H2,1-7H3/t17-/m0/s1
InChIKeyBGTMZEHQBCQWPS-KRWDZBQOSA-N
XLogP3.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
Boc-L-Pro-Ome
CID 1277666
Boc-DL-Proline ethyl ester
CID 12195585
1-tert-Butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 59436426
1-Tert-butyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 11032528
1,2-Di-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11149935
(2R)-1-tert-butoxycarbonyl-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 11299565
1-Tert-butyl 2-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 90329951
Boc-D-Pro-Ome
CID 1277667
Boc-Pyr-OtBu
CID 7577914
1-((Tert-butoxy)carbonyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 122163298
1-tert-butyl 2-methyl (2S)-2-formylpyrrolidine-1,2-dicarboxylate
CID 129410770

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate (CID 25067726) is 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1(COC(C)(C)C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is BGTMZEHQBCQWPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H31NO5/c1-8-21-13(19)17(12-22-15(2,3)4)10-9-11-18(17)14(20)23-16(5,6)7/h8-12H2,1-7H3/t17-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 25067726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).