propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate

C15H16N2O3 — CID 67546889

IUPACpropan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate
SMILESCC(C)OC(=O)c1cncn1[C@@H]1COc2ccccc21
InChIInChI=1S/C15H16N2O3/c1-10(2)20-15(18)12-7-16-9-17(12)13-8-19-14-6-4-3-5-11(13)14/h3-7,9-10,13H,8H2,1-2H3/t13-/m1/s1
InChIKeyPYKYMZZAQTYYJZ-CYBMUJFWSA-N
MW272.30 g/mol
LogP2.43
Rot. Bonds3

About propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate

propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate (PubChem CID 67546889) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate
PubChem CID67546889
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namepropan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate
SMILESCC(C)OC(=O)c1cncn1[C@@H]1COc2ccccc21
InChIInChI=1S/C15H16N2O3/c1-10(2)20-15(18)12-7-16-9-17(12)13-8-19-14-6-4-3-5-11(13)14/h3-7,9-10,13H,8H2,1-2H3/t13-/m1/s1
InChIKeyPYKYMZZAQTYYJZ-CYBMUJFWSA-N
XLogP2.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate
CID 21269305
(1R)-1-[3-(3,4-dihydro-2H-chromen-4-yl)imidazol-4-yl]ethanamine
CID 104942975
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681616
3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid
CID 129410334
1-(2,3-dihydro-1-benzofuran-3-yl)-N-(1-methoxypropan-2-yl)imidazol-2-amine
CID 106574399
methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate
CID 143701798
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
methyl 4-amino-2-(2,3-dihydro-1-benzofuran-3-yl)pyrimidine-5-carboxylate
CID 116646662
(3S)-N-[2-[(1S)-1-cyclopropylethyl]pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96538964
1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]pyrrolidine
CID 125478085
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate?
The IUPAC name of propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate (CID 67546889) is propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate?
The canonical SMILES for propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate is CC(C)OC(=O)c1cncn1[C@@H]1COc2ccccc21.
What is the InChIKey of propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate?
The InChIKey is PYKYMZZAQTYYJZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(2)20-15(18)12-7-16-9-17(12)13-8-19-14-6-4-3-5-11(13)14/h3-7,9-10,13H,8H2,1-2H3/t13-/m1/s1.
What are the key properties of propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate?
propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate is sourced from PubChem (CID 67546889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).