(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

C17H20N4O5 — CID 46528687

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)c1noc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1
InChIInChI=1S/C17H20N4O5/c1-11(2)16-18-15(26-19-16)10-25-17(22)13-9-12(21(23)24)5-6-14(13)20-7-3-4-8-20/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyNOQPSZXXROQDGL-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.06
Rot. Bonds6

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 46528687) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID46528687
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)c1noc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1
InChIInChI=1S/C17H20N4O5/c1-11(2)16-18-15(26-19-16)10-25-17(22)13-9-12(21(23)24)5-6-14(13)20-7-3-4-8-20/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyNOQPSZXXROQDGL-UHFFFAOYSA-N
XLogP3.06
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 43046218
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 55544923
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
CID 29491110
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 27970235
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7593844
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 46528687) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is CC(C)c1noc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is NOQPSZXXROQDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-11(2)16-18-15(26-19-16)10-25-17(22)13-9-12(21(23)24)5-6-14(13)20-7-3-4-8-20/h5-6,9,11H,3-4,7-8,10H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 360.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 46528687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).