[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

C19H20N2O4 — CID 7193924

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2o1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H20N2O4/c1-13(17(22)21-19(12-20)9-5-2-6-10-19)24-18(23)16-11-14-7-3-4-8-15(14)25-16/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyDTBJBRVSDZLDCZ-ZDUSSCGKSA-N
MW340.38 g/mol
LogP3.32
Rot. Bonds4

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (PubChem CID 7193924) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
PubChem CID7193924
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2o1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H20N2O4/c1-13(17(22)21-19(12-20)9-5-2-6-10-19)24-18(23)16-11-14-7-3-4-8-15(14)25-16/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyDTBJBRVSDZLDCZ-ZDUSSCGKSA-N
XLogP3.32
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55643970
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508382
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193834
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642505
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7284182
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (CID 7193924) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is C[C@H](OC(=O)c1cc2ccccc2o1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The InChIKey is DTBJBRVSDZLDCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13(17(22)21-19(12-20)9-5-2-6-10-19)24-18(23)16-11-14-7-3-4-8-15(14)25-16/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).