methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate

C18H25NO5 — CID 70716139

IUPACmethyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)NCC(C)(C)O)c1
InChIInChI=1S/C18H25NO5/c1-18(2,22)11-19-16(20)13-7-14(17(21)23-3)9-15(8-13)24-10-12-5-4-6-12/h7-9,12,22H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyPOAJZUCGZHJGRC-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.15
Rot. Bonds7

About methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate

methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate (PubChem CID 70716139) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate
PubChem CID70716139
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)NCC(C)(C)O)c1
InChIInChI=1S/C18H25NO5/c1-18(2,22)11-19-16(20)13-7-14(17(21)23-3)9-15(8-13)24-10-12-5-4-6-12/h7-9,12,22H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyPOAJZUCGZHJGRC-UHFFFAOYSA-N
XLogP2.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate (CID 70716139) is methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate is COC(=O)c1cc(OCC2CCC2)cc(C(=O)NCC(C)(C)O)c1.
What is the InChIKey of methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate?
The InChIKey is POAJZUCGZHJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,22)11-19-16(20)13-7-14(17(21)23-3)9-15(8-13)24-10-12-5-4-6-12/h7-9,12,22H,4-6,10-11H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate?
methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate is sourced from PubChem (CID 70716139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).