tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate

C15H28N2O3 — CID 174507169

IUPACtert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate
SMILESCC(=O)CCN1CC(C)N(C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-11-9-17(8-7-12(2)18)13(10-16(11)6)14(19)20-15(3,4)5/h11,13H,7-10H2,1-6H3
InChIKeyISSLAQLKOZVDAN-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.31
Rot. Bonds4

About tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate

tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate (PubChem CID 174507169) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate
PubChem CID174507169
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate
SMILESCC(=O)CCN1CC(C)N(C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-11-9-17(8-7-12(2)18)13(10-16(11)6)14(19)20-15(3,4)5/h11,13H,7-10H2,1-6H3
InChIKeyISSLAQLKOZVDAN-UHFFFAOYSA-N
XLogP1.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
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tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
CID 167976398
tert-butyl 1-butyl-4-carbamoylpyrrolidine-2-carboxylate
CID 141022390
tert-butyl N-[2-[(1,2,5-trimethylpiperidin-4-yl)amino]cyclopropyl]carbamate
CID 107237764
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane
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CID 81467364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate?
The IUPAC name of tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate (CID 174507169) is tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate?
The canonical SMILES for tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate is CC(=O)CCN1CC(C)N(C)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate?
The InChIKey is ISSLAQLKOZVDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11-9-17(8-7-12(2)18)13(10-16(11)6)14(19)20-15(3,4)5/h11,13H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate?
tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dimethyl-1-(3-oxobutyl)piperazine-2-carboxylate is sourced from PubChem (CID 174507169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).