2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate

C14H20N4O5 — CID 60542056

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCNC(=O)C1CC1
InChIInChI=1S/C14H20N4O5/c1-10-16-9-12(18(21)22)17(10)7-8-23-13(19)3-2-6-15-14(20)11-4-5-11/h9,11H,2-8H2,1H3,(H,15,20)
InChIKeyDXEGCTBVMOJPOD-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.95
Rot. Bonds9

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate (PubChem CID 60542056) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
PubChem CID60542056
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCNC(=O)C1CC1
InChIInChI=1S/C14H20N4O5/c1-10-16-9-12(18(21)22)17(10)7-8-23-13(19)3-2-6-15-14(20)11-4-5-11/h9,11H,2-8H2,1H3,(H,15,20)
InChIKeyDXEGCTBVMOJPOD-UHFFFAOYSA-N
XLogP0.95
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
CID 45112574
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate
CID 60541790
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate
CID 11278866
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate (CID 60542056) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCCNC(=O)C1CC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate?
The InChIKey is DXEGCTBVMOJPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-10-16-9-12(18(21)22)17(10)7-8-23-13(19)3-2-6-15-14(20)11-4-5-11/h9,11H,2-8H2,1H3,(H,15,20).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate has a molecular weight of 324.34 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate is sourced from PubChem (CID 60542056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).