methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate

C12H16ClNO4 — CID 82110491

IUPACmethyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(C(C)Cl)o1
InChIInChI=1S/C12H16ClNO4/c1-8(13)9-5-6-10(18-9)12(16)14-7-3-4-11(15)17-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyVDVCGVYUTVELLW-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate

methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate (PubChem CID 82110491) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate
PubChem CID82110491
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(C(C)Cl)o1
InChIInChI=1S/C12H16ClNO4/c1-8(13)9-5-6-10(18-9)12(16)14-7-3-4-11(15)17-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyVDVCGVYUTVELLW-UHFFFAOYSA-N
XLogP2.26
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(5-methylfuran-2-carbonyl)amino]hexanoate
CID 43404643
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
CID 43404526
methyl 6-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]hexanoate
CID 134014900
methyl 4-benzamidobutanoate
CID 13197711
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
5-(methoxymethyl)-N-(7-methyloctyl)furan-2-carboxamide
CID 78847305
5-(methoxymethyl)-N-(3-propan-2-yloxypropyl)furan-2-carboxamide
CID 78827233
methyl 3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoate
CID 37351586
methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate
CID 26317738
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate (CID 82110491) is methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1ccc(C(C)Cl)o1.
What is the InChIKey of methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate?
The InChIKey is VDVCGVYUTVELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-8(13)9-5-6-10(18-9)12(16)14-7-3-4-11(15)17-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate?
methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate has a molecular weight of 273.72 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate is sourced from PubChem (CID 82110491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).