methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate

C21H26N2O4 — CID 124840559

IUPACmethyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1oc([C@H](C)N(C)[C@H]2CCCN(c3ccccc3)C2=O)cc1C
InChIInChI=1S/C21H26N2O4/c1-14-13-18(27-19(14)21(25)26-4)15(2)22(3)17-11-8-12-23(20(17)24)16-9-6-5-7-10-16/h5-7,9-10,13,15,17H,8,11-12H2,1-4H3/t15-,17-/m0/s1
InChIKeyGKNGYHBBIWEPBN-RDJZCZTQSA-N
MW370.45 g/mol
LogP3.56
Rot. Bonds5

About methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate

methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate (PubChem CID 124840559) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate
PubChem CID124840559
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1oc([C@H](C)N(C)[C@H]2CCCN(c3ccccc3)C2=O)cc1C
InChIInChI=1S/C21H26N2O4/c1-14-13-18(27-19(14)21(25)26-4)15(2)22(3)17-11-8-12-23(20(17)24)16-9-6-5-7-10-16/h5-7,9-10,13,15,17H,8,11-12H2,1-4H3/t15-,17-/m0/s1
InChIKeyGKNGYHBBIWEPBN-RDJZCZTQSA-N
XLogP3.56
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate (CID 124840559) is methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate is COC(=O)c1oc([C@H](C)N(C)[C@H]2CCCN(c3ccccc3)C2=O)cc1C.
What is the InChIKey of methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate?
The InChIKey is GKNGYHBBIWEPBN-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-13-18(27-19(14)21(25)26-4)15(2)22(3)17-11-8-12-23(20(17)24)16-9-6-5-7-10-16/h5-7,9-10,13,15,17H,8,11-12H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate?
methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(1S)-1-[methyl-[(3S)-2-oxo-1-phenylpiperidin-3-yl]amino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 124840559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).