(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol

C13H17NO4 — CID 171271899

IUPAC(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
SMILESCOc1cc([C@H](N)[C@H](O)C2CC2)cc2c1OCO2
InChIInChI=1S/C13H17NO4/c1-16-9-4-8(5-10-13(9)18-6-17-10)11(14)12(15)7-2-3-7/h4-5,7,11-12,15H,2-3,6,14H2,1H3/t11-,12+/m0/s1
InChIKeyMQELAOMGWMKCRN-NWDGAFQWSA-N
MW251.28 g/mol
LogP1.19
Rot. Bonds4

About (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol

(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol (PubChem CID 171271899) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
PubChem CID171271899
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
SMILESCOc1cc([C@H](N)[C@H](O)C2CC2)cc2c1OCO2
InChIInChI=1S/C13H17NO4/c1-16-9-4-8(5-10-13(9)18-6-17-10)11(14)12(15)7-2-3-7/h4-5,7,11-12,15H,2-3,6,14H2,1H3/t11-,12+/m0/s1
InChIKeyMQELAOMGWMKCRN-NWDGAFQWSA-N
XLogP1.19
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol
CID 171162312
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(R)-(7-methoxy-1,3-benzodioxol-5-yl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314751
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclohexylethanol
CID 171267437
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclopentylethanol;hydrochloride
CID 171267436

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol (CID 171271899) is (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol is COc1cc([C@H](N)[C@H](O)C2CC2)cc2c1OCO2.
What is the InChIKey of (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol?
The InChIKey is MQELAOMGWMKCRN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-9-4-8(5-10-13(9)18-6-17-10)11(14)12(15)7-2-3-7/h4-5,7,11-12,15H,2-3,6,14H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol?
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol has a molecular weight of 251.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 171271899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).