methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate

C17H27NO2 — CID 100792801

IUPACmethyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate
SMILESCC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)OC
InChIInChI=1S/C17H27NO2/c1-4-13(2)18-15(10-11-16(18)17(19)20-3)12-14-8-6-5-7-9-14/h10-11,13-14H,4-9,12H2,1-3H3/t13-/m1/s1
InChIKeyPFMZLXJABJGLGB-CYBMUJFWSA-N
MW277.41 g/mol
LogP4.37
Rot. Bonds5

About methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate

methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate (PubChem CID 100792801) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate
PubChem CID100792801
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate
SMILESCC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)OC
InChIInChI=1S/C17H27NO2/c1-4-13(2)18-15(10-11-16(18)17(19)20-3)12-14-8-6-5-7-9-14/h10-11,13-14H,4-9,12H2,1-3H3/t13-/m1/s1
InChIKeyPFMZLXJABJGLGB-CYBMUJFWSA-N
XLogP4.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate (CID 100792801) is methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate is CC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)OC.
What is the InChIKey of methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate?
The InChIKey is PFMZLXJABJGLGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-13(2)18-15(10-11-16(18)17(19)20-3)12-14-8-6-5-7-9-14/h10-11,13-14H,4-9,12H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate?
methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 100792801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).