[(2S)-1-ethoxypropan-2-yl] carbonochloridate

C6H11ClO3 — CID 124681021

IUPAC[(2S)-1-ethoxypropan-2-yl] carbonochloridate
SMILESCCOC[C@H](C)OC(=O)Cl
InChIInChI=1S/C6H11ClO3/c1-3-9-4-5(2)10-6(7)8/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyURUOILBSAHNFAO-YFKPBYRVSA-N
MW166.60 g/mol
LogP1.79
Rot. Bonds4

About [(2S)-1-ethoxypropan-2-yl] carbonochloridate

[(2S)-1-ethoxypropan-2-yl] carbonochloridate (PubChem CID 124681021) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is [(2S)-1-ethoxypropan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[(2S)-1-ethoxypropan-2-yl] carbonochloridate
PubChem CID124681021
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name[(2S)-1-ethoxypropan-2-yl] carbonochloridate
SMILESCCOC[C@H](C)OC(=O)Cl
InChIInChI=1S/C6H11ClO3/c1-3-9-4-5(2)10-6(7)8/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyURUOILBSAHNFAO-YFKPBYRVSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxypropan-2-yl 2-(methylamino)acetate
CID 103489136
1-ethoxypropan-2-ol;1-ethoxypropan-2-yl propanoate
CID 87696301
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
1-ethoxypropan-2-yl acetate;1-methoxy-2-(2-methoxyethoxy)ethane
CID 158068416
1-ethoxypropan-2-yl 2-(2,2,2-trifluoroethylamino)acetate
CID 103489051
1-ethoxypropan-2-yl 2-(2-methoxyethylamino)acetate
CID 103488949
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
1-ethoxypropan-2-yl 5-aminopentanoate
CID 103489040
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
1-ethoxypropan-2-yl 5-amino-4-methylpentanoate
CID 103488924
1-ethoxypropan-2-yl acetate;2-ethoxypropyl acetate;methane
CID 161069991
1-ethoxypropan-2-yl 2-(cyclopropylamino)acetate
CID 103488994

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxypropan-2-yl] carbonochloridate?
The IUPAC name of [(2S)-1-ethoxypropan-2-yl] carbonochloridate (CID 124681021) is [(2S)-1-ethoxypropan-2-yl] carbonochloridate.
What is the SMILES notation for [(2S)-1-ethoxypropan-2-yl] carbonochloridate?
The canonical SMILES for [(2S)-1-ethoxypropan-2-yl] carbonochloridate is CCOC[C@H](C)OC(=O)Cl.
What is the InChIKey of [(2S)-1-ethoxypropan-2-yl] carbonochloridate?
The InChIKey is URUOILBSAHNFAO-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-3-9-4-5(2)10-6(7)8/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of [(2S)-1-ethoxypropan-2-yl] carbonochloridate?
[(2S)-1-ethoxypropan-2-yl] carbonochloridate has a molecular weight of 166.60 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxypropan-2-yl] carbonochloridate is sourced from PubChem (CID 124681021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).