methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate

C20H27NO5 — CID 70727219

IUPACmethyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C20H27NO5/c1-25-20(24)15-9-14(10-16(11-15)26-12-13-5-4-6-13)19(23)21-17-7-2-3-8-18(17)22/h9-11,13,17-18,22H,2-8,12H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyYEIKIZDYWVOPSZ-ROUUACIJSA-N
MW361.44 g/mol
LogP2.69
Rot. Bonds6

About methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate

methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate (PubChem CID 70727219) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate
PubChem CID70727219
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C20H27NO5/c1-25-20(24)15-9-14(10-16(11-15)26-12-13-5-4-6-13)19(23)21-17-7-2-3-8-18(17)22/h9-11,13,17-18,22H,2-8,12H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyYEIKIZDYWVOPSZ-ROUUACIJSA-N
XLogP2.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.69
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-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate (CID 70727219) is methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate is COC(=O)c1cc(OCC2CCC2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate?
The InChIKey is YEIKIZDYWVOPSZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27NO5/c1-25-20(24)15-9-14(10-16(11-15)26-12-13-5-4-6-13)19(23)21-17-7-2-3-8-18(17)22/h9-11,13,17-18,22H,2-8,12H2,1H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate?
methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate has a molecular weight of 361.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutylmethoxy)-5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoate is sourced from PubChem (CID 70727219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).