tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate

C18H31N3O3 — CID 118600845

IUPACtert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate
SMILESCC(C)C[C@@H](/C=C/CC(=O)N1CCCC1)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-14(2)13-15(19-20-17(23)24-18(3,4)5)9-8-10-16(22)21-11-6-7-12-21/h8-9,14-15H,6-7,10-13H2,1-5H3/b9-8+,20-19+/t15-/m1/s1
InChIKeyYQQUHEDREHRVPN-BFNVEKFHSA-N
MW337.46 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate

tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate (PubChem CID 118600845) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate
PubChem CID118600845
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate
SMILESCC(C)C[C@@H](/C=C/CC(=O)N1CCCC1)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-14(2)13-15(19-20-17(23)24-18(3,4)5)9-8-10-16(22)21-11-6-7-12-21/h8-9,14-15H,6-7,10-13H2,1-5H3/b9-8+,20-19+/t15-/m1/s1
InChIKeyYQQUHEDREHRVPN-BFNVEKFHSA-N
XLogP4.36
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate?
The IUPAC name of tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate (CID 118600845) is tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate is CC(C)C[C@@H](/C=C/CC(=O)N1CCCC1)/N=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate?
The InChIKey is YQQUHEDREHRVPN-BFNVEKFHSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-14(2)13-15(19-20-17(23)24-18(3,4)5)9-8-10-16(22)21-11-6-7-12-21/h8-9,14-15H,6-7,10-13H2,1-5H3/b9-8+,20-19+/t15-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate?
tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate has a molecular weight of 337.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate is sourced from PubChem (CID 118600845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).