tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate

C17H30N4O2 — CID 154734047

IUPACtert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate
SMILESCC1(C)CC(NCc2ccn[nH]2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-16(2,3)23-15(22)21-9-7-13(10-17(4,5)12-21)18-11-14-6-8-19-20-14/h6,8,13,18H,7,9-12H2,1-5H3,(H,19,20)
InChIKeySGWOXMXXNMNCHI-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate

tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate (PubChem CID 154734047) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate
PubChem CID154734047
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate
SMILESCC1(C)CC(NCc2ccn[nH]2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-16(2,3)23-15(22)21-9-7-13(10-17(4,5)12-21)18-11-14-6-8-19-20-14/h6,8,13,18H,7,9-12H2,1-5H3,(H,19,20)
InChIKeySGWOXMXXNMNCHI-UHFFFAOYSA-N
XLogP2.92
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481
tert-butyl 4-methyl-4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 104956422
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl N-[3-(1H-pyrazol-5-ylmethylamino)cyclopentyl]carbamate
CID 79462025
tert-butyl (3S)-3-methoxy-4-(1H-pyrazol-5-ylmethylamino)pyrrolidine-1-carboxylate
CID 103845395
tert-butyl (2R,3S)-2-methyl-3-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 129400144
tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate
CID 146108594
tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 114280788
tert-butyl N-[8-(1H-pyrazol-5-ylmethylamino)-3-bicyclo[3.2.1]octanyl]carbamate
CID 167885406
tert-butyl (2R)-2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 94809182
tert-butyl 2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51095422
1-[4-(tert-butylamino)piperidin-1-yl]ethanone;2-methyl-N-(1H-pyrazol-5-ylmethyl)propan-2-amine
CID 145385346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate (CID 154734047) is tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate is CC1(C)CC(NCc2ccn[nH]2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate?
The InChIKey is SGWOXMXXNMNCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-16(2,3)23-15(22)21-9-7-13(10-17(4,5)12-21)18-11-14-6-8-19-20-14/h6,8,13,18H,7,9-12H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate?
tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate is sourced from PubChem (CID 154734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).