tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate

C13H25N3O3 — CID 70213372

IUPACtert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate
SMILESCC(CC(=O)N1CCNCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-10(15-12(18)19-13(2,3)4)9-11(17)16-7-5-14-6-8-16/h10,14H,5-9H2,1-4H3,(H,15,18)
InChIKeyMKSAJYZGMGQMRV-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.72
Rot. Bonds3

About tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate

tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate (PubChem CID 70213372) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate
PubChem CID70213372
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate
SMILESCC(CC(=O)N1CCNCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-10(15-12(18)19-13(2,3)4)9-11(17)16-7-5-14-6-8-16/h10,14H,5-9H2,1-4H3,(H,15,18)
InChIKeyMKSAJYZGMGQMRV-UHFFFAOYSA-N
XLogP0.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
CID 50986503
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928
4-amino-1-piperidin-1-ylpentan-1-one;tert-butyl N-(5-oxo-5-piperidin-1-ylpentan-2-yl)carbamate
CID 157280144
3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 10583332
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
3-methoxy-1-piperazin-1-ylbutan-1-one
CID 82504294
N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119415054
tert-butyl N-[4-(piperidin-4-ylmethylamino)butan-2-yl]carbamate
CID 107246993
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[4-(azetidin-3-ylamino)butan-2-yl]carbamate
CID 107247078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate (CID 70213372) is tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate is CC(CC(=O)N1CCNCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate?
The InChIKey is MKSAJYZGMGQMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(15-12(18)19-13(2,3)4)9-11(17)16-7-5-14-6-8-16/h10,14H,5-9H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate?
tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate has a molecular weight of 271.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate is sourced from PubChem (CID 70213372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).