tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H25NO5 — CID 163636157

IUPACtert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)CC(=O)CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H25NO5/c1-5-21-14(19)7-10(18)6-11-12-8-17(9-13(11)12)15(20)22-16(2,3)4/h11-13H,5-9H2,1-4H3/t11?,12-,13+
InChIKeyIAGSMUQWSXFMTG-YHWZYXNKSA-N
MW311.38 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 163636157) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID163636157
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nametert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)CC(=O)CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H25NO5/c1-5-21-14(19)7-10(18)6-11-12-8-17(9-13(11)12)15(20)22-16(2,3)4/h11-13H,5-9H2,1-4H3/t11?,12-,13+
InChIKeyIAGSMUQWSXFMTG-YHWZYXNKSA-N
XLogP2.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

Methyl b-oxo-1-Boc-4-piperidinebutanoate
CID 57693676
tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134961955
1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
CID 155734302
Tert-butyl 4-(4-ethoxy-3-methyl-4-oxobutyl)piperidine-1-carboxylate
CID 11415749
2-Ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 19075876
Tert-butyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 22832046
(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 22875541
tert-Butyl 4-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
CID 24730343
Diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]propanedioate
CID 53997016
4-(4-Ethoxycarbonyl-butyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 57943967
Tert-butyl 4-(2-(ethoxycarbonyl)cyclopropyl)piperidine-1-carboxylate
CID 58736933
Tert-butyl 4-oxo-3-(3-(tetrahydrofuran-2-yl)propanoyl)piperidine-1-carboxylate
CID 59333690

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 163636157) is tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)CC(=O)CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IAGSMUQWSXFMTG-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H25NO5/c1-5-21-14(19)7-10(18)6-11-12-8-17(9-13(11)12)15(20)22-16(2,3)4/h11-13H,5-9H2,1-4H3/t11?,12-,13+.
What are the key properties of tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 163636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).