(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile

C13H12N2O2 — CID 102493361

IUPAC(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
SMILESCC(=O)[C@H]1OC(N)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-8(16)12-11(9-5-3-2-4-6-9)10(7-14)13(15)17-12/h2-6,11-12H,15H2,1H3/t11-,12+/m0/s1
InChIKeyMAMSAPXAQDPFSU-NWDGAFQWSA-N
MW228.25 g/mol
LogP1.45
Rot. Bonds2

About (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile

(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile (PubChem CID 102493361) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
PubChem CID102493361
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
SMILESCC(=O)[C@H]1OC(N)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-8(16)12-11(9-5-3-2-4-6-9)10(7-14)13(15)17-12/h2-6,11-12H,15H2,1H3/t11-,12+/m0/s1
InChIKeyMAMSAPXAQDPFSU-NWDGAFQWSA-N
XLogP1.45
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-cyano-3-pyridin-3-yl-2,3-dihydrofuran-2-carboxylic acid
CID 11836598
6-amino-4-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712
6-amino-4-(4-tert-butylphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 74708897
6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628547
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628567
(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
CID 683707
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
6-amino-3-methyl-4-naphthalen-2-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628541
6-amino-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile?
The IUPAC name of (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile (CID 102493361) is (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile.
What is the SMILES notation for (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile?
The canonical SMILES for (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile is CC(=O)[C@H]1OC(N)=C(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile?
The InChIKey is MAMSAPXAQDPFSU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8(16)12-11(9-5-3-2-4-6-9)10(7-14)13(15)17-12/h2-6,11-12H,15H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile?
(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile is sourced from PubChem (CID 102493361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).