N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide

C12H17NO4 — CID 129411973

IUPACN-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
SMILESCOc1ccc([C@H](O)[C@H](CO)NC(C)=O)cc1
InChIInChI=1S/C12H17NO4/c1-8(15)13-11(7-14)12(16)9-3-5-10(17-2)6-4-9/h3-6,11-12,14,16H,7H2,1-2H3,(H,13,15)/t11-,12-/m0/s1
InChIKeyFTCKZMKSDJVBHN-RYUDHWBXSA-N
MW239.27 g/mol
LogP0.23
Rot. Bonds5

About N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide

N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide (PubChem CID 129411973) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
PubChem CID129411973
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
SMILESCOc1ccc([C@H](O)[C@H](CO)NC(C)=O)cc1
InChIInChI=1S/C12H17NO4/c1-8(15)13-11(7-14)12(16)9-3-5-10(17-2)6-4-9/h3-6,11-12,14,16H,7H2,1-2H3,(H,13,15)/t11-,12-/m0/s1
InChIKeyFTCKZMKSDJVBHN-RYUDHWBXSA-N
XLogP0.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
N-[1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2-(4-methoxyphenyl)acetamide
CID 54852716
4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
CID 163165267
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
CID 10420893
N-[(1S,2R)-1,3-dihydroxy-1-quinolin-6-ylpropan-2-yl]acetamide
CID 125463975
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
N-[(4-hydroxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 3801110
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878875

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide (CID 129411973) is N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide is COc1ccc([C@H](O)[C@H](CO)NC(C)=O)cc1.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide?
The InChIKey is FTCKZMKSDJVBHN-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(15)13-11(7-14)12(16)9-3-5-10(17-2)6-4-9/h3-6,11-12,14,16H,7H2,1-2H3,(H,13,15)/t11-,12-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide?
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide has a molecular weight of 239.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 129411973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).