[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C21H23N3O4 — CID 9064965

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H23N3O4/c1-15(20(26)24(2)21(14-22)12-6-3-7-13-21)27-19(25)11-10-18-23-16-8-4-5-9-17(16)28-18/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3/b11-10+/t15-/m1/s1
InChIKeyCEQMZQIDFBZUEC-AUECHBEKSA-N
MW381.43 g/mol
LogP3.46
Rot. Bonds5

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 9064965) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID9064965
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H23N3O4/c1-15(20(26)24(2)21(14-22)12-6-3-7-13-21)27-19(25)11-10-18-23-16-8-4-5-9-17(16)28-18/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3/b11-10+/t15-/m1/s1
InChIKeyCEQMZQIDFBZUEC-AUECHBEKSA-N
XLogP3.46
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzoxazole, 2-phenyl-
CID 70030
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
2-{4-[2-(Morpholin-4-yl)ethoxy]phenoxy}-1,3-benzoxazole
CID 24901582
3-[(Benzoxazol-2-yl)methoxy]-5-ethyl-6-methylpyridin-2(1H)-one
CID 454820
benzyl N-[(1S)-1-[[(1S)-1-[[(1S)-1-(1,3-benzoxazole-2-carbonyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
CID 490000
Benzoxazolium, 2-[2-(acetylphenylamino)ethenyl]-3-ethyl-, iodide (1:1)
CID 5337524
3,3'-Diethyloxatricarbocyanine iodide
CID 5702695
3,3'-Dihexyl-2,2'-oxacarbocyanine
CID 5702703
Cbz-Val-Pro-Val-(2-benzoxazole)
CID 10053241
ethyl 5-(1,3-benzoxazol-2-ylmethylamino)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 454436
C3-oxacyanine cation
CID 5474841

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 9064965) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is CEQMZQIDFBZUEC-AUECHBEKSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(20(26)24(2)21(14-22)12-6-3-7-13-21)27-19(25)11-10-18-23-16-8-4-5-9-17(16)28-18/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3/b11-10+/t15-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 9064965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).