(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol

C15H20ClNO5 — CID 155996334

IUPAC(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol
SMILESCO[C@@H]1COC[C@@H](CNCc2cc3c(cc2Cl)OCO3)[C@@H]1O
InChIInChI=1S/C15H20ClNO5/c1-19-14-7-20-6-10(15(14)18)5-17-4-9-2-12-13(3-11(9)16)22-8-21-12/h2-3,10,14-15,17-18H,4-8H2,1H3/t10-,14-,15+/m1/s1
InChIKeyRMDLLMXCBYUOOF-KMUNFCNLSA-N
MW329.78 g/mol
LogP1.18
Rot. Bonds5

About (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol

(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol (PubChem CID 155996334) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol.

Molecular Properties

Compound Name(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol
PubChem CID155996334
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol
SMILESCO[C@@H]1COC[C@@H](CNCc2cc3c(cc2Cl)OCO3)[C@@H]1O
InChIInChI=1S/C15H20ClNO5/c1-19-14-7-20-6-10(15(14)18)5-17-4-9-2-12-13(3-11(9)16)22-8-21-12/h2-3,10,14-15,17-18H,4-8H2,1H3/t10-,14-,15+/m1/s1
InChIKeyRMDLLMXCBYUOOF-KMUNFCNLSA-N
XLogP1.18
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol with MolForge

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Related Compounds

(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol
CID 155982635
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962037
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine
CID 117432332
4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106125210
6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 115625940
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26342827
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962721

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
The IUPAC name of (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol (CID 155996334) is (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol.
What is the SMILES notation for (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
The canonical SMILES for (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol is CO[C@@H]1COC[C@@H](CNCc2cc3c(cc2Cl)OCO3)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
The InChIKey is RMDLLMXCBYUOOF-KMUNFCNLSA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-19-14-7-20-6-10(15(14)18)5-17-4-9-2-12-13(3-11(9)16)22-8-21-12/h2-3,10,14-15,17-18H,4-8H2,1H3/t10-,14-,15+/m1/s1.
What are the key properties of (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol has a molecular weight of 329.78 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol is sourced from PubChem (CID 155996334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).