methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate

C15H26N2O4 — CID 59194131

IUPACmethyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate
SMILESC=CC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C15H26N2O4/c1-5-15(2,3)7-6-12(13(18)20-4)16-14(19)17-8-10-21-11-9-17/h5,12H,1,6-11H2,2-4H3,(H,16,19)/t12-/m0/s1
InChIKeyDCJCTFPCOCWBQV-LBPRGKRZSA-N
MW298.38 g/mol
LogP1.56
Rot. Bonds6

About methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate

methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate (PubChem CID 59194131) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate.

Molecular Properties

Compound Namemethyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate
PubChem CID59194131
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate
SMILESC=CC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C15H26N2O4/c1-5-15(2,3)7-6-12(13(18)20-4)16-14(19)17-8-10-21-11-9-17/h5,12H,1,6-11H2,2-4H3,(H,16,19)/t12-/m0/s1
InChIKeyDCJCTFPCOCWBQV-LBPRGKRZSA-N
XLogP1.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate?
The IUPAC name of methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate (CID 59194131) is methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate.
What is the SMILES notation for methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate?
The canonical SMILES for methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate is C=CC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate?
The InChIKey is DCJCTFPCOCWBQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-15(2,3)7-6-12(13(18)20-4)16-14(19)17-8-10-21-11-9-17/h5,12H,1,6-11H2,2-4H3,(H,16,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate?
methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate has a molecular weight of 298.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,5-dimethyl-2-(morpholine-4-carbonylamino)hept-6-enoate is sourced from PubChem (CID 59194131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).