methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate

C14H23NO3 — CID 99820371

IUPACmethyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N[C@@H]1CC=CCC1
InChIInChI=1S/C14H23NO3/c1-14(2,10-13(17)18-3)9-12(16)15-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyUGEHORYEJARXSQ-LLVKDONJSA-N
MW253.34 g/mol
LogP2.19
Rot. Bonds5

About methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate

methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 99820371) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate
PubChem CID99820371
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N[C@@H]1CC=CCC1
InChIInChI=1S/C14H23NO3/c1-14(2,10-13(17)18-3)9-12(16)15-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyUGEHORYEJARXSQ-LLVKDONJSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
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 methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate (CID 99820371) is methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)N[C@@H]1CC=CCC1.
What is the InChIKey of methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is UGEHORYEJARXSQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,10-13(17)18-3)9-12(16)15-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 253.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 99820371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).