tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate

C16H23NO3 — CID 155930584

IUPACtert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C[C@H]1CCC(=O)C=C1C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-6-9-17(15(19)20-16(3,4)5)11-13-7-8-14(18)10-12(13)2/h1,10,13H,7-9,11H2,2-5H3/t13-/m1/s1
InChIKeyIMPUIENERPYSFS-CYBMUJFWSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate

tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate (PubChem CID 155930584) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate
PubChem CID155930584
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C[C@H]1CCC(=O)C=C1C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-6-9-17(15(19)20-16(3,4)5)11-13-7-8-14(18)10-12(13)2/h1,10,13H,7-9,11H2,2-5H3/t13-/m1/s1
InChIKeyIMPUIENERPYSFS-CYBMUJFWSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate (CID 155930584) is tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate is C#CCN(C[C@H]1CCC(=O)C=C1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate?
The InChIKey is IMPUIENERPYSFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-9-17(15(19)20-16(3,4)5)11-13-7-8-14(18)10-12(13)2/h1,10,13H,7-9,11H2,2-5H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate?
tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate has a molecular weight of 277.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 155930584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).