methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate

C17H28N2O5 — CID 10593259

IUPACmethyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate
SMILESC=CC[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(=O)OC
InChIInChI=1S/C17H28N2O5/c1-6-8-12-9-7-10-13(18-16(22)24-17(2,3)4)15(21)19(12)11-14(20)23-5/h6,12-13H,1,7-11H2,2-5H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyWRJCMACOXKMQTL-STQMWFEESA-N
MW340.42 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate

methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate (PubChem CID 10593259) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate
PubChem CID10593259
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate
SMILESC=CC[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(=O)OC
InChIInChI=1S/C17H28N2O5/c1-6-8-12-9-7-10-13(18-16(22)24-17(2,3)4)15(21)19(12)11-14(20)23-5/h6,12-13H,1,7-11H2,2-5H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyWRJCMACOXKMQTL-STQMWFEESA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate (CID 10593259) is methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate is C=CC[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(=O)OC.
What is the InChIKey of methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate?
The InChIKey is WRJCMACOXKMQTL-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N2O5/c1-6-8-12-9-7-10-13(18-16(22)24-17(2,3)4)15(21)19(12)11-14(20)23-5/h6,12-13H,1,7-11H2,2-5H3,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate?
methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate has a molecular weight of 340.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate is sourced from PubChem (CID 10593259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).