tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate

C14H26N2O3 — CID 71598213

IUPACtert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate
SMILESCNC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-10(2)9-11(7-8-12(17)15-6)16-13(18)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)(H,16,18)/b8-7+/t11-/m1/s1
InChIKeyCFFUNFORDNGCFN-WSKFYRRCSA-N
MW270.37 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate

tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate (PubChem CID 71598213) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate
PubChem CID71598213
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate
SMILESCNC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-10(2)9-11(7-8-12(17)15-6)16-13(18)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)(H,16,18)/b8-7+/t11-/m1/s1
InChIKeyCFFUNFORDNGCFN-WSKFYRRCSA-N
XLogP2.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate (CID 71598213) is tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate is CNC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
The InChIKey is CFFUNFORDNGCFN-WSKFYRRCSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)9-11(7-8-12(17)15-6)16-13(18)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)(H,16,18)/b8-7+/t11-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate has a molecular weight of 270.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate is sourced from PubChem (CID 71598213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).