tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate

C15H28N6O2 — CID 56785628

IUPACtert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCCn1nnnc1CN1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C15H28N6O2/c1-6-7-21-13(16-17-18-21)11-19-8-9-20(10-12(19)2)14(22)23-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyOMBUJXRTHASHQV-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.52
Rot. Bonds4

About tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate

tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 56785628) has the molecular formula C15H28N6O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID56785628
Molecular FormulaC15H28N6O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Nametert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCCn1nnnc1CN1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C15H28N6O2/c1-6-7-21-13(16-17-18-21)11-19-8-9-20(10-12(19)2)14(22)23-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyOMBUJXRTHASHQV-UHFFFAOYSA-N
XLogP1.52
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
CID 71635021
3-methyl-1-[(1-propyltetrazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 107072228
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylpiperazine-1-carboxylate
CID 58007307
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate (CID 56785628) is tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate is CCCn1nnnc1CN1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is OMBUJXRTHASHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2/c1-6-7-21-13(16-17-18-21)11-19-8-9-20(10-12(19)2)14(22)23-15(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 56785628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).