[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

C19H27ClN2O7 — CID 70169576

IUPAC[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESNc1c(Cl)cc(C(=O)OC[C@@H]2CCN(CCOCCO)C[C@H]2O)c2c1OCCO2
InChIInChI=1S/C19H27ClN2O7/c20-14-9-13(17-18(16(14)21)28-8-7-27-17)19(25)29-11-12-1-2-22(10-15(12)24)3-5-26-6-4-23/h9,12,15,23-24H,1-8,10-11,21H2/t12-,15+/m0/s1
InChIKeyMUOOMPRPQBETKH-SWLSCSKDSA-N
MW430.89 g/mol
LogP0.54
Rot. Bonds8

About [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 70169576) has the molecular formula C19H27ClN2O7 and a molecular weight of 430.89 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
PubChem CID70169576
Molecular FormulaC19H27ClN2O7
Molecular Weight430.89 g/mol
Exact Mass430.15
IUPAC Name[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESNc1c(Cl)cc(C(=O)OC[C@@H]2CCN(CCOCCO)C[C@H]2O)c2c1OCCO2
InChIInChI=1S/C19H27ClN2O7/c20-14-9-13(17-18(16(14)21)28-8-7-27-17)19(25)29-11-12-1-2-22(10-15(12)24)3-5-26-6-4-23/h9,12,15,23-24H,1-8,10-11,21H2/t12-,15+/m0/s1
InChIKeyMUOOMPRPQBETKH-SWLSCSKDSA-N
XLogP0.54
TPSA123.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The IUPAC name of [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 70169576) is [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.
What is the SMILES notation for [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The canonical SMILES for [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is Nc1c(Cl)cc(C(=O)OC[C@@H]2CCN(CCOCCO)C[C@H]2O)c2c1OCCO2.
What is the InChIKey of [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The InChIKey is MUOOMPRPQBETKH-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H27ClN2O7/c20-14-9-13(17-18(16(14)21)28-8-7-27-17)19(25)29-11-12-1-2-22(10-15(12)24)3-5-26-6-4-23/h9,12,15,23-24H,1-8,10-11,21H2/t12-,15+/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 70169576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).