methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate

C9H11ClO3 — CID 96581725

IUPACmethyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc([C@@H](C)Cl)cc1C
InChIInChI=1S/C9H11ClO3/c1-5-4-7(6(2)10)13-8(5)9(11)12-3/h4,6H,1-3H3/t6-/m1/s1
InChIKeyLSDNHZRRFUVZKR-ZCFIWIBFSA-N
MW202.64 g/mol
LogP2.67
Rot. Bonds2

About methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate

methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate (PubChem CID 96581725) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate
PubChem CID96581725
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Namemethyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc([C@@H](C)Cl)cc1C
InChIInChI=1S/C9H11ClO3/c1-5-4-7(6(2)10)13-8(5)9(11)12-3/h4,6H,1-3H3/t6-/m1/s1
InChIKeyLSDNHZRRFUVZKR-ZCFIWIBFSA-N
XLogP2.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate (CID 96581725) is methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc([C@@H](C)Cl)cc1C.
What is the InChIKey of methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate?
The InChIKey is LSDNHZRRFUVZKR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-5-4-7(6(2)10)13-8(5)9(11)12-3/h4,6H,1-3H3/t6-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate?
methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 96581725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).