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

C18H22N4O5 — CID 55544923

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)(C)c1noc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1
InChIInChI=1S/C18H22N4O5/c1-18(2,3)17-19-15(27-20-17)11-26-16(23)13-10-12(22(24)25)6-7-14(13)21-8-4-5-9-21/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyNROYSIRNNIEEJY-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.23
Rot. Bonds5

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

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 55544923) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID55544923
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)(C)c1noc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1
InChIInChI=1S/C18H22N4O5/c1-18(2,3)17-19-15(27-20-17)11-26-16(23)13-10-12(22(24)25)6-7-14(13)21-8-4-5-9-21/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyNROYSIRNNIEEJY-UHFFFAOYSA-N
XLogP3.23
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.23
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 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46528687
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 43046218
(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-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7593844
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-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 55544923) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is CC(C)(C)c1noc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)n1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is NROYSIRNNIEEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-18(2,3)17-19-15(27-20-17)11-26-16(23)13-10-12(22(24)25)6-7-14(13)21-8-4-5-9-21/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 374.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55544923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).