1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate

C14H25NO4 — CID 70429777

IUPAC1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C14H25NO4/c1-5-18-12(16)10-11(15-8-6-7-9-15)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyVAIVZCPLEZCRAJ-NSHDSACASA-N
MW271.36 g/mol
LogP1.75
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate

1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate (PubChem CID 70429777) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
PubChem CID70429777
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C14H25NO4/c1-5-18-12(16)10-11(15-8-6-7-9-15)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyVAIVZCPLEZCRAJ-NSHDSACASA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 7060753
tert-butyl 3-[(2-ethoxy-2-oxoethyl)amino]-2-piperidin-1-ylpropanoate
CID 57295880
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838
tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
CID 104933575
tert-butyl (2S)-2-morpholin-4-ylbutanoate
CID 164532351
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
ethyl 3-(azepan-1-yl)hexanoate
CID 64528200
tert-butyl (2S)-2-(azetidin-1-yl)-2-hydroxyacetate
CID 174369610
ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
CID 64528013
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
ethyl (3R)-1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 115538013
ethyl 1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 62028790

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate (CID 70429777) is 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate is CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
The InChIKey is VAIVZCPLEZCRAJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-18-12(16)10-11(15-8-6-7-9-15)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate has a molecular weight of 271.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate is sourced from PubChem (CID 70429777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).