tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate

C22H32N6O3 — CID 53317209

IUPACtert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32N6O3/c1-16(18-9-11-27(12-10-18)21(30)31-22(2,3)4)14-23-20(29)13-17-5-7-19(8-6-17)28-15-24-25-26-28/h5-8,15-16,18H,9-14H2,1-4H3,(H,23,29)
InChIKeyATSPAYQRYCXFET-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.60
Rot. Bonds6

About tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate (PubChem CID 53317209) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate
PubChem CID53317209
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Nametert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32N6O3/c1-16(18-9-11-27(12-10-18)21(30)31-22(2,3)4)14-23-20(29)13-17-5-7-19(8-6-17)28-15-24-25-26-28/h5-8,15-16,18H,9-14H2,1-4H3,(H,23,29)
InChIKeyATSPAYQRYCXFET-UHFFFAOYSA-N
XLogP2.60
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide
CID 6603419
N-Phenethyl-4-tetrazol-1-yl-benzamide
CID 645782
(4-Methyl-piperidin-1-yl)-(4-tetrazol-1-yl-phenyl)-methanone
CID 864769
N-(cyanomethyl)-4-methyl-2-[3-[4-(tetrazol-1-yl)phenyl]phenyl]pentanamide
CID 44347827
N-(cyclohexylmethyl)-4-(tetrazol-1-yl)benzamide
CID 2572459
1-(2,2-dimethylpropanoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 24247486
N-(4-isopropylphenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine
CID 24816604
N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 53594889
N-(2,2,6,6-Tetramethyl-piperidin-4-yl)-4-tetrazol-1-yl-benzamide
CID 580173
N-Methyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-4-tetrazol-1-yl-benzamide
CID 580174
N-propyl-4-(1H-tetrazol-1-yl)benzamide
CID 16649430
2-methyl-8-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
CID 70754302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate (CID 53317209) is tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate is CC(CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is ATSPAYQRYCXFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-16(18-9-11-27(12-10-18)21(30)31-22(2,3)4)14-23-20(29)13-17-5-7-19(8-6-17)28-15-24-25-26-28/h5-8,15-16,18H,9-14H2,1-4H3,(H,23,29).
What are the key properties of tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53317209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).