tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate

C15H29N3O3 — CID 103981825

IUPACtert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
SMILESCNC(=O)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O3/c1-11(13(19)16-5)17-12-7-6-9-18(10-8-12)14(20)21-15(2,3)4/h11-12,17H,6-10H2,1-5H3,(H,16,19)
InChIKeyYBDQJRJXXIHXJY-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate

tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate (PubChem CID 103981825) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
PubChem CID103981825
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Nametert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
SMILESCNC(=O)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O3/c1-11(13(19)16-5)17-12-7-6-9-18(10-8-12)14(20)21-15(2,3)4/h11-12,17H,6-10H2,1-5H3,(H,16,19)
InChIKeyYBDQJRJXXIHXJY-UHFFFAOYSA-N
XLogP1.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]piperidine-1-carboxylate
CID 79699897
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438
tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821439
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
CID 107255030
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-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate (CID 103981825) is tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate is CNC(=O)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate?
The InChIKey is YBDQJRJXXIHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-11(13(19)16-5)17-12-7-6-9-18(10-8-12)14(20)21-15(2,3)4/h11-12,17H,6-10H2,1-5H3,(H,16,19).
What are the key properties of tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate?
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 103981825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).