tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate

C17H30N4O2 — CID 103980702

IUPACtert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate
SMILESCc1nn(C)c(C)c1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O2/c1-12-15(13(2)20(6)19-12)18-14-8-7-10-21(11-9-14)16(22)23-17(3,4)5/h14,18H,7-11H2,1-6H3
InChIKeyHCUNLKXPDXHBRF-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate

tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate (PubChem CID 103980702) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate
PubChem CID103980702
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate
SMILESCc1nn(C)c(C)c1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O2/c1-12-15(13(2)20(6)19-12)18-14-8-7-10-21(11-9-14)16(22)23-17(3,4)5/h14,18H,7-11H2,1-6H3
InChIKeyHCUNLKXPDXHBRF-UHFFFAOYSA-N
XLogP3.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783532
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
CID 103981675
tert-butyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]piperidine-1-carboxylate
CID 155388543
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
CID 59291839
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate (CID 103980702) is tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate is Cc1nn(C)c(C)c1NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate?
The InChIKey is HCUNLKXPDXHBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-15(13(2)20(6)19-12)18-14-8-7-10-21(11-9-14)16(22)23-17(3,4)5/h14,18H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate?
tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103980702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).