[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate

C13H14N2O3 — CID 23397359

IUPAC[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate
SMILESO=COCC1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O3/c16-9-17-8-10-4-3-7-15(10)13-14-11-5-1-2-6-12(11)18-13/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyXENPNQSLYYQMCQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.97
Rot. Bonds4

About [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate

[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate (PubChem CID 23397359) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate
PubChem CID23397359
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate
SMILESO=COCC1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O3/c16-9-17-8-10-4-3-7-15(10)13-14-11-5-1-2-6-12(11)18-13/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyXENPNQSLYYQMCQ-UHFFFAOYSA-N
XLogP1.97
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]propan-1-amine
CID 63759489
2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole
CID 112748225
N-[[1-(1,3-benzoxazol-2-yl)piperidin-2-yl]methyl]-2-methoxyethanamine
CID 62585619
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
methyl 2-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]acetate
CID 90619298
2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
CID 95343281
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
CID 95289224
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90619256
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 90618902

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate (CID 23397359) is [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate is O=COCC1CCCN1c1nc2ccccc2o1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate?
The InChIKey is XENPNQSLYYQMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-9-17-8-10-4-3-7-15(10)13-14-11-5-1-2-6-12(11)18-13/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate?
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate has a molecular weight of 246.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate is sourced from PubChem (CID 23397359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).