N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide

C12H15NO5 — CID 170831298

IUPACN-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cccc2c1OCO2
InChIInChI=1S/C12H15NO5/c1-7(14)13-5-9(15)11(16)8-3-2-4-10-12(8)18-6-17-10/h2-4,9,11,15-16H,5-6H2,1H3,(H,13,14)
InChIKeyBOFUKYUXFTVFRB-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.05
Rot. Bonds4

About N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide

N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170831298) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
PubChem CID170831298
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC NameN-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cccc2c1OCO2
InChIInChI=1S/C12H15NO5/c1-7(14)13-5-9(15)11(16)8-3-2-4-10-12(8)18-6-17-10/h2-4,9,11,15-16H,5-6H2,1H3,(H,13,14)
InChIKeyBOFUKYUXFTVFRB-UHFFFAOYSA-N
XLogP-0.05
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830804
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-2-methylphenyl]propyl]acetamide
CID 170830007
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
N-[2,3-dihydroxy-3-[2-(2-oxopropyl)phenyl]propyl]acetamide
CID 170830402
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one
CID 83911896
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
N-[2,3-dihydroxy-3-[2-(3-hydroxypropyl)phenyl]propyl]acetamide
CID 170830393
N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831357

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide (CID 170831298) is N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1cccc2c1OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is BOFUKYUXFTVFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)13-5-9(15)11(16)8-3-2-4-10-12(8)18-6-17-10/h2-4,9,11,15-16H,5-6H2,1H3,(H,13,14).
What are the key properties of N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide?
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 253.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170831298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).