methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C21H27ClN2O3 — CID 59578488

IUPACmethyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(CN)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3/c1-12-16(11-23)24-13(2)18(17(12)14-7-9-15(22)10-8-14)19(20(25)26-6)27-21(3,4)5/h7-10,19H,11,23H2,1-6H3/t19-/m0/s1
InChIKeyURBYPMDFTPJWOK-IBGZPJMESA-N
MW390.91 g/mol
LogP4.51
Rot. Bonds5

About methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 59578488) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID59578488
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Namemethyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(CN)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3/c1-12-16(11-23)24-13(2)18(17(12)14-7-9-15(22)10-8-14)19(20(25)26-6)27-21(3,4)5/h7-10,19H,11,23H2,1-6H3/t19-/m0/s1
InChIKeyURBYPMDFTPJWOK-IBGZPJMESA-N
XLogP4.51
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 59578488) is methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(CN)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is URBYPMDFTPJWOK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-12-16(11-23)24-13(2)18(17(12)14-7-9-15(22)10-8-14)19(20(25)26-6)27-21(3,4)5/h7-10,19H,11,23H2,1-6H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 390.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 59578488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).