(2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide

C20H31N3O6S — CID 130312477

IUPAC(2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1COC(c2ccccc2)OC1
InChIInChI=1S/C20H31N3O6S/c1-3-21-20(24)23-11-7-10-17(22-30(2,25)26)18(23)14-27-16-12-28-19(29-13-16)15-8-5-4-6-9-15/h4-6,8-9,16-19,22H,3,7,10-14H2,1-2H3,(H,21,24)/t16?,17-,18-,19?/m0/s1
InChIKeySAEFTYLQZISMRU-YBXZHIRMSA-N
MW441.55 g/mol
LogP1.23
Rot. Bonds7

About (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide

(2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide (PubChem CID 130312477) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide
PubChem CID130312477
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Name(2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1COC(c2ccccc2)OC1
InChIInChI=1S/C20H31N3O6S/c1-3-21-20(24)23-11-7-10-17(22-30(2,25)26)18(23)14-27-16-12-28-19(29-13-16)15-8-5-4-6-9-15/h4-6,8-9,16-19,22H,3,7,10-14H2,1-2H3,(H,21,24)/t16?,17-,18-,19?/m0/s1
InChIKeySAEFTYLQZISMRU-YBXZHIRMSA-N
XLogP1.23
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide (CID 130312477) is (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1COC(c2ccccc2)OC1.
What is the InChIKey of (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide?
The InChIKey is SAEFTYLQZISMRU-YBXZHIRMSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-3-21-20(24)23-11-7-10-17(22-30(2,25)26)18(23)14-27-16-12-28-19(29-13-16)15-8-5-4-6-9-15/h4-6,8-9,16-19,22H,3,7,10-14H2,1-2H3,(H,21,24)/t16?,17-,18-,19?/m0/s1.
What are the key properties of (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide?
(2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-ethyl-3-(methanesulfonamido)-2-[(2-phenyl-1,3-dioxan-5-yl)oxymethyl]piperidine-1-carboxamide is sourced from PubChem (CID 130312477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).