1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

C16H27NO6 — CID 10496590

IUPAC1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESC=C(CC[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C16H27NO6/c1-7-22-14(19)11(2)8-9-12(10-13(18)21-6)17-15(20)23-16(3,4)5/h12H,2,7-10H2,1,3-6H3,(H,17,20)/t12-/m1/s1
InChIKeySEPVUPOZTKHISM-GFCCVEGCSA-N
MW329.39 g/mol
LogP2.34
Rot. Bonds8

About 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (PubChem CID 10496590) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
PubChem CID10496590
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESC=C(CC[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C16H27NO6/c1-7-22-14(19)11(2)8-9-12(10-13(18)21-6)17-15(20)23-16(3,4)5/h12H,2,7-10H2,1,3-6H3,(H,17,20)/t12-/m1/s1
InChIKeySEPVUPOZTKHISM-GFCCVEGCSA-N
XLogP2.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 10496590) is 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is C=C(CC[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The InChIKey is SEPVUPOZTKHISM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27NO6/c1-7-22-14(19)11(2)8-9-12(10-13(18)21-6)17-15(20)23-16(3,4)5/h12H,2,7-10H2,1,3-6H3,(H,17,20)/t12-/m1/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate has a molecular weight of 329.39 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 10496590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).