1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide

C18H27N6O+ — CID 7384068

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C18H26N6O/c1-18(2,3)24-17(20-21-22-24)15(13-7-5-4-6-8-13)23-11-9-14(10-12-23)16(19)25/h4-8,14-15H,9-12H2,1-3H3,(H2,19,25)/p+1/t15-/m0/s1
InChIKeyAZJAWZLJKKXDBT-HNNXBMFYSA-O
MW343.46 g/mol
LogP0.30
Rot. Bonds4

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide

1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide (PubChem CID 7384068) has the molecular formula C18H27N6O+ and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
PubChem CID7384068
Molecular FormulaC18H27N6O+
Molecular Weight343.46 g/mol
Exact Mass343.22
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C18H26N6O/c1-18(2,3)24-17(20-21-22-24)15(13-7-5-4-6-8-13)23-11-9-14(10-12-23)16(19)25/h4-8,14-15H,9-12H2,1-3H3,(H2,19,25)/p+1/t15-/m0/s1
InChIKeyAZJAWZLJKKXDBT-HNNXBMFYSA-O
XLogP0.30
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986022
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 6986215
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidine-4-carboxamide
CID 1444441
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7242551
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide (CID 7384068) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide is CC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is AZJAWZLJKKXDBT-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H26N6O/c1-18(2,3)24-17(20-21-22-24)15(13-7-5-4-6-8-13)23-11-9-14(10-12-23)16(19)25/h4-8,14-15H,9-12H2,1-3H3,(H2,19,25)/p+1/t15-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide?
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7384068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).