tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate

C13H23NO4 — CID 164676514

IUPACtert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate
SMILESCC(=O)CCC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-10(15)5-6-11-9-17-8-7-14(11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyAEDUNUDSZGNNJU-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate

tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate (PubChem CID 164676514) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate
PubChem CID164676514
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate
SMILESCC(=O)CCC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-10(15)5-6-11-9-17-8-7-14(11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyAEDUNUDSZGNNJU-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate
CID 10868493
1-tert-Butyl 2-ethyl 3-oxopiperidine-1,2-dicarboxylate
CID 56972878
(S)-1-tert-Butyl 2-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 11369276
1-(2-Oxo-propionyl)-piperidine-2-carboxylic acid ethyl ester
CID 10198461
1-Tert-butyl 2-ethyl piperidine-1,2-dicarboxylate
CID 5080129
Ethyl (R)-1-boc-4-oxopiperidine-2-carboxylate
CID 67586303
1-(1,1-Dimethylethyl) 2-methyl 5-oxo-1,2-piperidinedicarboxylate
CID 69557187
Tert-butyl 3-(2-oxopropyl)morpholine-4-carboxylate
CID 75439164
Ethyl 1-(2-oxobutanoyl)piperidine-2-carboxylate
CID 9859605
1-tert-Butyl 2-methyl (2S)-piperidine-1,2-dicarboxylate
CID 10824139
1-tert-Butyl 2-methyl (2R)-piperidine-1,2-dicarboxylate
CID 45072456
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)morpholine-4-carboxylate
CID 122484559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate (CID 164676514) is tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate is CC(=O)CCC1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate?
The InChIKey is AEDUNUDSZGNNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(15)5-6-11-9-17-8-7-14(11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate?
tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-oxobutyl)morpholine-4-carboxylate is sourced from PubChem (CID 164676514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).