4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid

C16H25NO7 — CID 154240158

IUPAC4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
SMILESCCOC(=O)CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H25NO7/c1-5-23-12(19)10-16(13(20)21)7-9-17(8-6-11(16)18)14(22)24-15(2,3)4/h5-10H2,1-4H3,(H,20,21)
InChIKeyVIQACNGQOODSMP-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.61
Rot. Bonds4

About 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid

4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid (PubChem CID 154240158) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
PubChem CID154240158
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
SMILESCCOC(=O)CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H25NO7/c1-5-23-12(19)10-16(13(20)21)7-9-17(8-6-11(16)18)14(22)24-15(2,3)4/h5-10H2,1-4H3,(H,20,21)
InChIKeyVIQACNGQOODSMP-UHFFFAOYSA-N
XLogP1.61
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate
CID 155577245
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 165456985
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 135316930
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
CID 154730255

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid (CID 154240158) is 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid is CCOC(=O)CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid?
The InChIKey is VIQACNGQOODSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-5-23-12(19)10-16(13(20)21)7-9-17(8-6-11(16)18)14(22)24-15(2,3)4/h5-10H2,1-4H3,(H,20,21).
What are the key properties of 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid?
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid is sourced from PubChem (CID 154240158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).