methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate

C19H27N3O2 — CID 96832375

IUPACmethyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate
SMILESCOC(=O)[C@H](c1cccc(C#N)c1)N(C)CC[C@H]1CCCCN1C
InChIInChI=1S/C19H27N3O2/c1-21-11-5-4-9-17(21)10-12-22(2)18(19(23)24-3)16-8-6-7-15(13-16)14-20/h6-8,13,17-18H,4-5,9-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyXCMUOPFVLYBORR-MSOLQXFVSA-N
MW329.44 g/mol
LogP2.58
Rot. Bonds6

About methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate

methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate (PubChem CID 96832375) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate
PubChem CID96832375
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Namemethyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate
SMILESCOC(=O)[C@H](c1cccc(C#N)c1)N(C)CC[C@H]1CCCCN1C
InChIInChI=1S/C19H27N3O2/c1-21-11-5-4-9-17(21)10-12-22(2)18(19(23)24-3)16-8-6-7-15(13-16)14-20/h6-8,13,17-18H,4-5,9-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyXCMUOPFVLYBORR-MSOLQXFVSA-N
XLogP2.58
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate (CID 96832375) is methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate is COC(=O)[C@H](c1cccc(C#N)c1)N(C)CC[C@H]1CCCCN1C.
What is the InChIKey of methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate?
The InChIKey is XCMUOPFVLYBORR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-21-11-5-4-9-17(21)10-12-22(2)18(19(23)24-3)16-8-6-7-15(13-16)14-20/h6-8,13,17-18H,4-5,9-12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate?
methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate has a molecular weight of 329.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-cyanophenyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]acetate is sourced from PubChem (CID 96832375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).