1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide

C17H33N6O+ — CID 6986026

IUPAC1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide
SMILESCCC(C)(C)n1nnnc1[C@H](CC(C)C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C17H32N6O/c1-6-17(4,5)23-16(19-20-21-23)14(11-12(2)3)22-9-7-13(8-10-22)15(18)24/h12-14H,6-11H2,1-5H3,(H2,18,24)/p+1/t14-/m0/s1
InChIKeyOZLINPQJPZYEMP-AWEZNQCLSA-O
MW337.49 g/mol
LogP0.69
Rot. Bonds7

About 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide

1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986026) has the molecular formula C17H33N6O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide
PubChem CID6986026
Molecular FormulaC17H33N6O+
Molecular Weight337.49 g/mol
Exact Mass337.27
IUPAC Name1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide
SMILESCCC(C)(C)n1nnnc1[C@H](CC(C)C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C17H32N6O/c1-6-17(4,5)23-16(19-20-21-23)14(11-12(2)3)22-9-7-13(8-10-22)15(18)24/h12-14H,6-11H2,1-5H3,(H2,18,24)/p+1/t14-/m0/s1
InChIKeyOZLINPQJPZYEMP-AWEZNQCLSA-O
XLogP0.69
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
furan-2-yl-[4-[(1R)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium-1-yl]methanone
CID 7384289
1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide
CID 7396697
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidine-4-carboxamide
CID 1444441
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986022
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium-4-carboxamide
CID 7383765
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384038
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-cyclohexylpiperazine-1,4-diium
CID 7383932
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium-4-carboxamide
CID 7383600
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547
1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane
CID 1432588

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide (CID 6986026) is 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide is CCC(C)(C)n1nnnc1[C@H](CC(C)C)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide?
The InChIKey is OZLINPQJPZYEMP-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H32N6O/c1-6-17(4,5)23-16(19-20-21-23)14(11-12(2)3)22-9-7-13(8-10-22)15(18)24/h12-14H,6-11H2,1-5H3,(H2,18,24)/p+1/t14-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide?
1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).