tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate

C16H32N2O4 — CID 139808719

IUPACtert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate
SMILESCCCC(C(OC)OC)N1CCNC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O4/c1-7-8-13(15(20-5)21-6)18-10-9-17-12(11-18)14(19)22-16(2,3)4/h12-13,15,17H,7-11H2,1-6H3
InChIKeyBSMOJDFVQVPQOG-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.39
Rot. Bonds7

About tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate

tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate (PubChem CID 139808719) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate
PubChem CID139808719
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nametert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate
SMILESCCCC(C(OC)OC)N1CCNC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O4/c1-7-8-13(15(20-5)21-6)18-10-9-17-12(11-18)14(19)22-16(2,3)4/h12-13,15,17H,7-11H2,1-6H3
InChIKeyBSMOJDFVQVPQOG-UHFFFAOYSA-N
XLogP1.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-pentylpiperazine-2-carboxylate
CID 175344444
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate
CID 91577854
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
1-(4-propan-2-ylpiperazin-2-yl)ethanone
CID 59646570
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913
methyl 4-(2-methylpropanoyl)piperazine-2-carboxylate
CID 138986882
ethyl 2-[(3R)-3-methylpiperazin-1-yl]pentanoate
CID 104975735
3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)
CID 175266908
ethyl 4-methylpiperazine-2-carboxylate
CID 12558522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate?
The IUPAC name of tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate (CID 139808719) is tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate is CCCC(C(OC)OC)N1CCNC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate?
The InChIKey is BSMOJDFVQVPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-7-8-13(15(20-5)21-6)18-10-9-17-12(11-18)14(19)22-16(2,3)4/h12-13,15,17H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate?
tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-dimethoxypentan-2-yl)piperazine-2-carboxylate is sourced from PubChem (CID 139808719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).