[(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate

C23H35N3O9 — CID 139800082

IUPAC[(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate
SMILES[2H]N(Cc1ccccn1)C(=O)OC[C@@H]1O[C@H](COC(=O)N2CCC(O)CC2)[C@@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C23H35N3O9/c1-30-19-17(13-33-22(28)25-12-15-6-4-5-9-24-15)35-18(20(31-2)21(19)32-3)14-34-23(29)26-10-7-16(27)8-11-26/h4-6,9,16-21,27H,7-8,10-14H2,1-3H3,(H,25,28)/t17-,18+,19-,20+,21+/m0/s1/i/hD
InChIKeyYJAKVBRLUYDQPF-DVURDNMZSA-N
MW498.55 g/mol
LogP0.71
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate

[(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 139800082) has the molecular formula C23H35N3O9 and a molecular weight of 498.55 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate
PubChem CID139800082
Molecular FormulaC23H35N3O9
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name[(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate
SMILES[2H]N(Cc1ccccn1)C(=O)OC[C@@H]1O[C@H](COC(=O)N2CCC(O)CC2)[C@@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C23H35N3O9/c1-30-19-17(13-33-22(28)25-12-15-6-4-5-9-24-15)35-18(20(31-2)21(19)32-3)14-34-23(29)26-10-7-16(27)8-11-26/h4-6,9,16-21,27H,7-8,10-14H2,1-3H3,(H,25,28)/t17-,18+,19-,20+,21+/m0/s1/i/hD
InChIKeyYJAKVBRLUYDQPF-DVURDNMZSA-N
XLogP0.71
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate (CID 139800082) is [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate is [2H]N(Cc1ccccn1)C(=O)OC[C@@H]1O[C@H](COC(=O)N2CCC(O)CC2)[C@@H](OC)[C@H](OC)[C@H]1OC.
What is the InChIKey of [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate?
The InChIKey is YJAKVBRLUYDQPF-DVURDNMZSA-N. The full InChI is InChI=1S/C23H35N3O9/c1-30-19-17(13-33-22(28)25-12-15-6-4-5-9-24-15)35-18(20(31-2)21(19)32-3)14-34-23(29)26-10-7-16(27)8-11-26/h4-6,9,16-21,27H,7-8,10-14H2,1-3H3,(H,25,28)/t17-,18+,19-,20+,21+/m0/s1/i/hD.
What are the key properties of [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate?
[(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-6-[[deuterio(pyridin-2-ylmethyl)carbamoyl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl]methyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 139800082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).