tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate

C18H36N2O2 — CID 103982165

IUPACtert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
SMILESCCC(CC)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N2O2/c1-7-15(8-2)14(3)19-16-10-9-12-20(13-11-16)17(21)22-18(4,5)6/h14-16,19H,7-13H2,1-6H3
InChIKeyQPPTURRNNRXPQN-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate

tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate (PubChem CID 103982165) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
PubChem CID103982165
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Nametert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
SMILESCCC(CC)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N2O2/c1-7-15(8-2)14(3)19-16-10-9-12-20(13-11-16)17(21)22-18(4,5)6/h14-16,19H,7-13H2,1-6H3
InChIKeyQPPTURRNNRXPQN-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(3-ethylpentan-2-ylamino)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-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
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
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
CID 107255030
tert-butyl 4-(1,1-difluoropropan-2-ylamino)piperidine-1-carboxylate
CID 107241659
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
CID 113383770
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
CID 103982646
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate (CID 103982165) is tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate is CCC(CC)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?
The InChIKey is QPPTURRNNRXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-7-15(8-2)14(3)19-16-10-9-12-20(13-11-16)17(21)22-18(4,5)6/h14-16,19H,7-13H2,1-6H3.
What are the key properties of tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate has a molecular weight of 312.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 103982165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).