methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride

C16H26ClNO4 — CID 71316422

IUPACmethyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1.Cl
InChIInChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H/t14-;/m1./s1
InChIKeyGEKNCWBANDDJJL-PFEQFJNWSA-N
MW331.84 g/mol
LogP1.95
Rot. Bonds9

About methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride (PubChem CID 71316422) has the molecular formula C16H26ClNO4 and a molecular weight of 331.84 g/mol. Its IUPAC name is methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
PubChem CID71316422
Molecular FormulaC16H26ClNO4
Molecular Weight331.84 g/mol
Exact Mass331.16
IUPAC Namemethyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1.Cl
InChIInChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H/t14-;/m1./s1
InChIKeyGEKNCWBANDDJJL-PFEQFJNWSA-N
XLogP1.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 13040903
methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
CID 71587371
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
CID 70496026

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride (CID 71316422) is methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride is COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1.Cl.
What is the InChIKey of methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
The InChIKey is GEKNCWBANDDJJL-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 71316422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).