[(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate

C16H26N2O4 — CID 14603289

IUPAC[(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate
SMILESCC(=O)O[C@@H](C#N)[C@H](CC1CCCCC1)NC(=O)OC(C)C
InChIInChI=1S/C16H26N2O4/c1-11(2)21-16(20)18-14(15(10-17)22-12(3)19)9-13-7-5-4-6-8-13/h11,13-15H,4-9H2,1-3H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyQJXKOKIZCXTFTK-GJZGRUSLSA-N
MW310.39 g/mol
LogP2.92
Rot. Bonds6

About [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate

[(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate (PubChem CID 14603289) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate
PubChem CID14603289
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name[(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate
SMILESCC(=O)O[C@@H](C#N)[C@H](CC1CCCCC1)NC(=O)OC(C)C
InChIInChI=1S/C16H26N2O4/c1-11(2)21-16(20)18-14(15(10-17)22-12(3)19)9-13-7-5-4-6-8-13/h11,13-15H,4-9H2,1-3H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyQJXKOKIZCXTFTK-GJZGRUSLSA-N
XLogP2.92
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate?
The IUPAC name of [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate (CID 14603289) is [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate.
What is the SMILES notation for [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate?
The canonical SMILES for [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate is CC(=O)O[C@@H](C#N)[C@H](CC1CCCCC1)NC(=O)OC(C)C.
What is the InChIKey of [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate?
The InChIKey is QJXKOKIZCXTFTK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-11(2)21-16(20)18-14(15(10-17)22-12(3)19)9-13-7-5-4-6-8-13/h11,13-15H,4-9H2,1-3H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate?
[(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-cyano-3-cyclohexyl-2-(propan-2-yloxycarbonylamino)propyl] acetate is sourced from PubChem (CID 14603289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).