1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H17N3O5 — CID 9327415

IUPAC1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(OCc1nc2ccccc2o1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/c23-19(26-12-18-20-14-5-1-2-6-17(14)27-18)13-7-8-15(16(11-13)22(24)25)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyQOZBSBCQLXRLPH-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.69
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate

1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 9327415) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID9327415
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(OCc1nc2ccccc2o1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/c23-19(26-12-18-20-14-5-1-2-6-17(14)27-18)13-7-8-15(16(11-13)22(24)25)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyQOZBSBCQLXRLPH-UHFFFAOYSA-N
XLogP3.69
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 16960694
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945774

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 9327415) is 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate is O=C(OCc1nc2ccccc2o1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is QOZBSBCQLXRLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c23-19(26-12-18-20-14-5-1-2-6-17(14)27-18)13-7-8-15(16(11-13)22(24)25)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 367.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 9327415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).