ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate

C16H28N2O5 — CID 14927378

IUPACethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C16H28N2O5/c1-6-22-13(19)10-18-11(2)8-7-9-12(14(18)20)17-15(21)23-16(3,4)5/h11-12H,6-10H2,1-5H3,(H,17,21)/t11-,12+/m1/s1
InChIKeyAAMMIMKLTZWRAO-NEPJUHHUSA-N
MW328.41 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate

ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate (PubChem CID 14927378) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
PubChem CID14927378
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C16H28N2O5/c1-6-22-13(19)10-18-11(2)8-7-9-12(14(18)20)17-15(21)23-16(3,4)5/h11-12H,6-10H2,1-5H3,(H,17,21)/t11-,12+/m1/s1
InChIKeyAAMMIMKLTZWRAO-NEPJUHHUSA-N
XLogP1.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate (CID 14927378) is ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate is CCOC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The InChIKey is AAMMIMKLTZWRAO-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-22-13(19)10-18-11(2)8-7-9-12(14(18)20)17-15(21)23-16(3,4)5/h11-12H,6-10H2,1-5H3,(H,17,21)/t11-,12+/m1/s1.
What are the key properties of ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate has a molecular weight of 328.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,7R)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate is sourced from PubChem (CID 14927378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).