tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate

C16H28N6O3 — CID 75387001

IUPACtert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(CC(=O)N1CCCC(c2nn[nH]n2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N6O3/c1-15(2,3)25-14(24)17-16(4,5)9-12(23)22-8-6-7-11(10-22)13-18-20-21-19-13/h11H,6-10H2,1-5H3,(H,17,24)(H,18,19,20,21)
InChIKeyWUCOHZDIHCBIMU-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 75387001) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate
PubChem CID75387001
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(CC(=O)N1CCCC(c2nn[nH]n2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N6O3/c1-15(2,3)25-14(24)17-16(4,5)9-12(23)22-8-6-7-11(10-22)13-18-20-21-19-13/h11H,6-10H2,1-5H3,(H,17,24)(H,18,19,20,21)
InChIKeyWUCOHZDIHCBIMU-UHFFFAOYSA-N
XLogP1.60
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclobutyl]carbamate
CID 166299406
1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 154843219
2-fluoro-2-methyl-1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167851854
(3R)-3-(2-fluorophenyl)-1-[(3R)-3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 97086390
4-cyclohexyl-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 164639816
(4-methylthiophen-3-yl)-[3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 75435150
2-[2-ethoxy-4-[3-(2H-tetrazol-5-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 75387010
2-[2-ethoxy-4-[(3S)-3-(2H-tetrazol-5-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 97239155
tert-butyl N-[2-methyl-1-[(1-methylpiperidin-3-yl)amino]propan-2-yl]carbamate
CID 104624574
tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 80547209
tert-butyl N-[3-oxo-3-(3-pyridin-4-ylpiperidin-1-yl)propyl]carbamate
CID 122158230
(1-benzylcyclobutyl)-[(3S)-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 97328635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate (CID 75387001) is tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate is CC(C)(CC(=O)N1CCCC(c2nn[nH]n2)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is WUCOHZDIHCBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O3/c1-15(2,3)25-14(24)17-16(4,5)9-12(23)22-8-6-7-11(10-22)13-18-20-21-19-13/h11H,6-10H2,1-5H3,(H,17,24)(H,18,19,20,21).
What are the key properties of tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 352.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 75387001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).