methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate

C16H23NO3 — CID 18526282

IUPACmethyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(CO)C(c2ccc(C)cc2)N1C
InChIInChI=1S/C16H23NO3/c1-11-5-7-12(8-6-11)14-13(10-18)9-16(2,17(14)3)15(19)20-4/h5-8,13-14,18H,9-10H2,1-4H3
InChIKeyVGRXFBWPNOFSTM-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.91
Rot. Bonds3

About methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate

methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 18526282) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID18526282
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(CO)C(c2ccc(C)cc2)N1C
InChIInChI=1S/C16H23NO3/c1-11-5-7-12(8-6-11)14-13(10-18)9-16(2,17(14)3)15(19)20-4/h5-8,13-14,18H,9-10H2,1-4H3
InChIKeyVGRXFBWPNOFSTM-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate (CID 18526282) is methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate is COC(=O)C1(C)CC(CO)C(c2ccc(C)cc2)N1C.
What is the InChIKey of methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is VGRXFBWPNOFSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-7-12(8-6-11)14-13(10-18)9-16(2,17(14)3)15(19)20-4/h5-8,13-14,18H,9-10H2,1-4H3.
What are the key properties of methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate?
methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 18526282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).