ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride

C20H21ClN2O4 — CID 66865692

IUPACethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1(NC(=O)c2ccc(C#Cc3ccccc3)o2)CNC1.Cl
InChIInChI=1S/C20H20N2O4.ClH/c1-2-25-18(23)12-20(13-21-14-20)22-19(24)17-11-10-16(26-17)9-8-15-6-4-3-5-7-15;/h3-7,10-11,21H,2,12-14H2,1H3,(H,22,24);1H
InChIKeyFUWQKEYVYTZHDM-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride

ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride (PubChem CID 66865692) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride
PubChem CID66865692
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Nameethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1(NC(=O)c2ccc(C#Cc3ccccc3)o2)CNC1.Cl
InChIInChI=1S/C20H20N2O4.ClH/c1-2-25-18(23)12-20(13-21-14-20)22-19(24)17-11-10-16(26-17)9-8-15-6-4-3-5-7-15;/h3-7,10-11,21H,2,12-14H2,1H3,(H,22,24);1H
InChIKeyFUWQKEYVYTZHDM-UHFFFAOYSA-N
XLogP2.13
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride (CID 66865692) is ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride is CCOC(=O)CC1(NC(=O)c2ccc(C#Cc3ccccc3)o2)CNC1.Cl.
What is the InChIKey of ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride?
The InChIKey is FUWQKEYVYTZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4.ClH/c1-2-25-18(23)12-20(13-21-14-20)22-19(24)17-11-10-16(26-17)9-8-15-6-4-3-5-7-15;/h3-7,10-11,21H,2,12-14H2,1H3,(H,22,24);1H.
What are the key properties of ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride?
ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride has a molecular weight of 388.85 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 66865692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).