[(1S)-1-cyano-3-methylbutyl] ethyl carbonate

C9H15NO3 — CID 102577018

IUPAC[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)CC(C)C
InChIInChI=1S/C9H15NO3/c1-4-12-9(11)13-8(6-10)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyUIQSXGLVGVUNOI-QMMMGPOBSA-N
MW185.22 g/mol
LogP2.10
Rot. Bonds4

About [(1S)-1-cyano-3-methylbutyl] ethyl carbonate

[(1S)-1-cyano-3-methylbutyl] ethyl carbonate (PubChem CID 102577018) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is [(1S)-1-cyano-3-methylbutyl] ethyl carbonate.

Molecular Properties

Compound Name[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
PubChem CID102577018
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)CC(C)C
InChIInChI=1S/C9H15NO3/c1-4-12-9(11)13-8(6-10)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyUIQSXGLVGVUNOI-QMMMGPOBSA-N
XLogP2.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
ethyl 1-thiocyanatoethyl carbonate
CID 14026954
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
ethyl 1-fluoroethyl carbonate
CID 11491942
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
diethyl 2,4-dicyanopentanedioate
CID 15932776
dicyanomethoxycarbonyloxyperoxy ethyl carbonate
CID 54060362

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-3-methylbutyl] ethyl carbonate?
The IUPAC name of [(1S)-1-cyano-3-methylbutyl] ethyl carbonate (CID 102577018) is [(1S)-1-cyano-3-methylbutyl] ethyl carbonate.
What is the SMILES notation for [(1S)-1-cyano-3-methylbutyl] ethyl carbonate?
The canonical SMILES for [(1S)-1-cyano-3-methylbutyl] ethyl carbonate is CCOC(=O)O[C@H](C#N)CC(C)C.
What is the InChIKey of [(1S)-1-cyano-3-methylbutyl] ethyl carbonate?
The InChIKey is UIQSXGLVGVUNOI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-12-9(11)13-8(6-10)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyano-3-methylbutyl] ethyl carbonate?
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate has a molecular weight of 185.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-3-methylbutyl] ethyl carbonate is sourced from PubChem (CID 102577018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).