methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate

C12H16ClNO4 — CID 66993287

IUPACmethyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COCC2NCCC2Cl)o1
InChIInChI=1S/C12H16ClNO4/c1-16-12(15)11-3-2-8(18-11)6-17-7-10-9(13)4-5-14-10/h2-3,9-10,14H,4-7H2,1H3
InChIKeyBBXDLPNKGIMIPY-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.55
Rot. Bonds5

About methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate

methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate (PubChem CID 66993287) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate
PubChem CID66993287
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COCC2NCCC2Cl)o1
InChIInChI=1S/C12H16ClNO4/c1-16-12(15)11-3-2-8(18-11)6-17-7-10-9(13)4-5-14-10/h2-3,9-10,14H,4-7H2,1H3
InChIKeyBBXDLPNKGIMIPY-UHFFFAOYSA-N
XLogP1.55
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-chloro-2-[(5-methoxycarbonylfuran-2-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 66993359
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[[(2S)-2,3-diamino-3-oxopropoxy]methyl]furan-2-carboxylate
CID 22951562
methyl 5-[[(6-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylate
CID 55246254
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium
CID 3797083
methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate
CID 84755122
methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
CID 71784907
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate
CID 86776833

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate (CID 66993287) is methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COCC2NCCC2Cl)o1.
What is the InChIKey of methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate?
The InChIKey is BBXDLPNKGIMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-16-12(15)11-3-2-8(18-11)6-17-7-10-9(13)4-5-14-10/h2-3,9-10,14H,4-7H2,1H3.
What are the key properties of methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate?
methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate has a molecular weight of 273.72 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloropyrrolidin-2-yl)methoxymethyl]furan-2-carboxylate is sourced from PubChem (CID 66993287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).