tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate

C13H23NO3 — CID 14805603

IUPACtert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate
SMILESC=CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO3/c1-7-8-10(15)11(9(2)3)14-12(16)17-13(4,5)6/h7,9,11H,1,8H2,2-6H3,(H,14,16)/t11-/m0/s1
InChIKeyKZPIGVPOVWDXAF-NSHDSACASA-N
MW241.33 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate

tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate (PubChem CID 14805603) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate
PubChem CID14805603
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate
SMILESC=CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO3/c1-7-8-10(15)11(9(2)3)14-12(16)17-13(4,5)6/h7,9,11H,1,8H2,2-6H3,(H,14,16)/t11-/m0/s1
InChIKeyKZPIGVPOVWDXAF-NSHDSACASA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate (CID 14805603) is tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate is C=CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate?
The InChIKey is KZPIGVPOVWDXAF-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO3/c1-7-8-10(15)11(9(2)3)14-12(16)17-13(4,5)6/h7,9,11H,1,8H2,2-6H3,(H,14,16)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate?
tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-methyl-4-oxohept-6-en-3-yl]carbamate is sourced from PubChem (CID 14805603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).