(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

C13H14N2O2 — CID 95359121

IUPAC(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESC[C@H](CC#N)NC(=O)[C@@H]1COc2ccccc21
InChIInChI=1S/C13H14N2O2/c1-9(6-7-14)15-13(16)11-8-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6,8H2,1H3,(H,15,16)/t9-,11-/m1/s1
InChIKeyXUPQWVBQCNIDGL-MWLCHTKSSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds3

About (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 95359121) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID95359121
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESC[C@H](CC#N)NC(=O)[C@@H]1COc2ccccc21
InChIInChI=1S/C13H14N2O2/c1-9(6-7-14)15-13(16)11-8-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6,8H2,1H3,(H,15,16)/t9-,11-/m1/s1
InChIKeyXUPQWVBQCNIDGL-MWLCHTKSSA-N
XLogP1.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 83179536
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020855
N-(1-cyanopropan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566463
N-pent-1-yn-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103579233
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77038856
(3S)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97213546
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 66107336
N-(1-cyanopropan-2-yl)-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 63297027
N-(1-aminohexan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80697516

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 95359121) is (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is C[C@H](CC#N)NC(=O)[C@@H]1COc2ccccc21.
What is the InChIKey of (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is XUPQWVBQCNIDGL-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(6-7-14)15-13(16)11-8-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6,8H2,1H3,(H,15,16)/t9-,11-/m1/s1.
What are the key properties of (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 95359121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).