tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate

C13H23NO4 — CID 155742097

IUPACtert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(=O)OC1CN(C(=O)OC(C)(C)C)CC1(C)C
InChIInChI=1S/C13H23NO4/c1-9(15)17-10-7-14(8-13(10,5)6)11(16)18-12(2,3)4/h10H,7-8H2,1-6H3
InChIKeyZDARKIUIDSMPLW-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds1

About tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 155742097) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID155742097
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(=O)OC1CN(C(=O)OC(C)(C)C)CC1(C)C
InChIInChI=1S/C13H23NO4/c1-9(15)17-10-7-14(8-13(10,5)6)11(16)18-12(2,3)4/h10H,7-8H2,1-6H3
InChIKeyZDARKIUIDSMPLW-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
CID 155258945
tert-butyl 5,5-dimethyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
CID 122411571
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl 3-acetyloxyazepane-1-carboxylate
CID 162415739
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl 4-[(2-amino-5-carbamoyl-3-pyridinyl)oxy]-3,3-dimethylpyrrolidine-1-carboxylate
CID 122439079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate (CID 155742097) is tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate is CC(=O)OC1CN(C(=O)OC(C)(C)C)CC1(C)C.
What is the InChIKey of tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ZDARKIUIDSMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(15)17-10-7-14(8-13(10,5)6)11(16)18-12(2,3)4/h10H,7-8H2,1-6H3.
What are the key properties of tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155742097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).