tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate

C21H28N2O3 — CID 176523875

IUPACtert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate
SMILESC=C=CC(=O)NC1CCN(C(=O)OC(C)(C)C)CCC1c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-5-9-19(24)22-18-13-15-23(20(25)26-21(2,3)4)14-12-17(18)16-10-7-6-8-11-16/h6-11,17-18H,1,12-15H2,2-4H3,(H,22,24)
InChIKeySLGFXYMOGAGTHJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate

tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate (PubChem CID 176523875) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate
PubChem CID176523875
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate
SMILESC=C=CC(=O)NC1CCN(C(=O)OC(C)(C)C)CCC1c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-5-9-19(24)22-18-13-15-23(20(25)26-21(2,3)4)14-12-17(18)16-10-7-6-8-11-16/h6-11,17-18H,1,12-15H2,2-4H3,(H,22,24)
InChIKeySLGFXYMOGAGTHJ-UHFFFAOYSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 101207420
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CID 134278871
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
CID 142693881
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate (CID 176523875) is tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate is C=C=CC(=O)NC1CCN(C(=O)OC(C)(C)C)CCC1c1ccccc1.
What is the InChIKey of tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate?
The InChIKey is SLGFXYMOGAGTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-9-19(24)22-18-13-15-23(20(25)26-21(2,3)4)14-12-17(18)16-10-7-6-8-11-16/h6-11,17-18H,1,12-15H2,2-4H3,(H,22,24).
What are the key properties of tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate?
tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate is sourced from PubChem (CID 176523875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).