tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate

C16H28N2O2 — CID 99718887

IUPACtert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC2CC=CC2)CC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-11-6-9-14(10-12-18)17-13-7-4-5-8-13/h4-5,13-14,17H,6-12H2,1-3H3/t14-/m0/s1
InChIKeyQMXAMOJZDATKKS-AWEZNQCLSA-N
MW280.41 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate

tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate (PubChem CID 99718887) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
PubChem CID99718887
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC2CC=CC2)CC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-11-6-9-14(10-12-18)17-13-7-4-5-8-13/h4-5,13-14,17H,6-12H2,1-3H3/t14-/m0/s1
InChIKeyQMXAMOJZDATKKS-AWEZNQCLSA-N
XLogP3.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
CID 99718881
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
CID 113383770
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
tert-butyl 4-[(2,2-dimethylcyclopentyl)amino]azepane-1-carboxylate
CID 103982462
tert-butyl 4-[(3-methylcyclopentyl)amino]piperidine-1-carboxylate
CID 115653281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate (CID 99718887) is tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC2CC=CC2)CC1.
What is the InChIKey of tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate?
The InChIKey is QMXAMOJZDATKKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-11-6-9-14(10-12-18)17-13-7-4-5-8-13/h4-5,13-14,17H,6-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate?
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 99718887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).