4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid

C22H29NO7 — CID 67667945

IUPAC4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid
SMILESCOC(=O)C1CC(CCc2ccc(C(=O)O)cc2)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H29NO7/c1-22(2,3)30-21(28)23-12-11-15(13-17(18(23)24)20(27)29-4)6-5-14-7-9-16(10-8-14)19(25)26/h7-10,15,17H,5-6,11-13H2,1-4H3,(H,25,26)
InChIKeyVFZMYXLTAANHIU-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.28
Rot. Bonds5

About 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid

4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid (PubChem CID 67667945) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid
PubChem CID67667945
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid
SMILESCOC(=O)C1CC(CCc2ccc(C(=O)O)cc2)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H29NO7/c1-22(2,3)30-21(28)23-12-11-15(13-17(18(23)24)20(27)29-4)6-5-14-7-9-16(10-8-14)19(25)26/h7-10,15,17H,5-6,11-13H2,1-4H3,(H,25,26)
InChIKeyVFZMYXLTAANHIU-UHFFFAOYSA-N
XLogP3.28
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.28
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

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate
CID 170340146

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid (CID 67667945) is 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid is COC(=O)C1CC(CCc2ccc(C(=O)O)cc2)CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid?
The InChIKey is VFZMYXLTAANHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7/c1-22(2,3)30-21(28)23-12-11-15(13-17(18(23)24)20(27)29-4)6-5-14-7-9-16(10-8-14)19(25)26/h7-10,15,17H,5-6,11-13H2,1-4H3,(H,25,26).
What are the key properties of 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid?
4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid has a molecular weight of 419.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 67667945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).