methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C15H26N2O7 — CID 90995014

IUPACmethyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCNC1C=C(C(=O)OC)OC(C(O)C(O)CO)C1C(C)NC(C)=O
InChIInChI=1S/C15H26N2O7/c1-7(17-8(2)19)12-9(16-3)5-11(15(22)23-4)24-14(12)13(21)10(20)6-18/h5,7,9-10,12-14,16,18,20-21H,6H2,1-4H3,(H,17,19)
InChIKeyCIUFDMIQMMHLMN-UHFFFAOYSA-N
MW346.38 g/mol
LogP-2.12
Rot. Bonds7

About methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 90995014) has the molecular formula C15H26N2O7 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID90995014
Molecular FormulaC15H26N2O7
Molecular Weight346.38 g/mol
Exact Mass346.17
IUPAC Namemethyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCNC1C=C(C(=O)OC)OC(C(O)C(O)CO)C1C(C)NC(C)=O
InChIInChI=1S/C15H26N2O7/c1-7(17-8(2)19)12-9(16-3)5-11(15(22)23-4)24-14(12)13(21)10(20)6-18/h5,7,9-10,12-14,16,18,20-21H,6H2,1-4H3,(H,17,19)
InChIKeyCIUFDMIQMMHLMN-UHFFFAOYSA-N
XLogP-2.12
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 90995014) is methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is CNC1C=C(C(=O)OC)OC(C(O)C(O)CO)C1C(C)NC(C)=O.
What is the InChIKey of methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is CIUFDMIQMMHLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O7/c1-7(17-8(2)19)12-9(16-3)5-11(15(22)23-4)24-14(12)13(21)10(20)6-18/h5,7,9-10,12-14,16,18,20-21H,6H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 346.38 g/mol, XLogP of -2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 90995014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).