tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate

C17H35N3O2 — CID 103781396

IUPACtert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
SMILESCCC(NCCN1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C17H35N3O2/c1-7-15(14(2)3)18-8-9-19-10-12-20(13-11-19)16(21)22-17(4,5)6/h14-15,18H,7-13H2,1-6H3
InChIKeyXRCNLKFSCWJOOZ-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate (PubChem CID 103781396) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
PubChem CID103781396
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Nametert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
SMILESCCC(NCCN1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C17H35N3O2/c1-7-15(14(2)3)18-8-9-19-10-12-20(13-11-19)16(21)22-17(4,5)6/h14-15,18H,7-13H2,1-6H3
InChIKeyXRCNLKFSCWJOOZ-UHFFFAOYSA-N
XLogP2.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 107243559
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
CID 104537832
tert-butyl 3-[2-(2-methylpentan-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103782504
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
CID 107243499
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate (CID 103781396) is tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate is CCC(NCCN1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.
What is the InChIKey of tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is XRCNLKFSCWJOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-7-15(14(2)3)18-8-9-19-10-12-20(13-11-19)16(21)22-17(4,5)6/h14-15,18H,7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 313.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 103781396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).