tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate

C16H32N2O2 — CID 103980373

IUPACtert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
SMILESCCCC(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O2/c1-6-8-13(2)17-14-9-7-11-18(12-10-14)15(19)20-16(3,4)5/h13-14,17H,6-12H2,1-5H3
InChIKeyJDYQPWYJMMRTIJ-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate

tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate (PubChem CID 103980373) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
PubChem CID103980373
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nametert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
SMILESCCCC(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O2/c1-6-8-13(2)17-14-9-7-11-18(12-10-14)15(19)20-16(3,4)5/h13-14,17H,6-12H2,1-5H3
InChIKeyJDYQPWYJMMRTIJ-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
CID 107255030
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate
CID 107255060
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
propan-2-yl 4-(pentan-2-ylamino)piperidine-1-carboxylate
CID 142975132
tert-butyl 3-[1-(dimethylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 82944881
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
2,2-dimethyl-1-[4-(pentan-2-ylamino)piperidin-1-yl]propan-1-one
CID 43747722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate (CID 103980373) is tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate is CCCC(C)NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate?
The InChIKey is JDYQPWYJMMRTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-6-8-13(2)17-14-9-7-11-18(12-10-14)15(19)20-16(3,4)5/h13-14,17H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate?
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate has a molecular weight of 284.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 103980373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).