1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate

C12H21NO4 — CID 4192972

IUPAC1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyPKDQVUYUWUHNMG-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.81
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate (PubChem CID 4192972) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
PubChem CID4192972
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyPKDQVUYUWUHNMG-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
tert-butyl (3R)-3-formylpyrrolidine-1-carboxylate
CID 1514342
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
CID 4572775
(+-)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxaldehyde
CID 4692112
1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 10868942
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 11437663
Methyl 1-tert-butyloxycarbonyl-4-oxopyrrolidine-3-carboxylate
CID 15815995
1-tert-Butyl 3-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate
CID 16753421
(3R,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 45073885
Boc-(+-)-trans-4-methyl-pyrrolidine-3-carboxylic acid
CID 46941569

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate (CID 4192972) is 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate?
The InChIKey is PKDQVUYUWUHNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.81, 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 3-O-ethyl pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 4192972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).