2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide

C21H27N3O2 — CID 126806947

IUPAC2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC1(Cc2ccccc2)CCCN1C(=O)NCc1noc2c1CCCC2
InChIInChI=1S/C21H27N3O2/c1-21(14-16-8-3-2-4-9-16)12-7-13-24(21)20(25)22-15-18-17-10-5-6-11-19(17)26-23-18/h2-4,8-9H,5-7,10-15H2,1H3,(H,22,25)
InChIKeyWLVVSMMSOAFGBG-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.86
Rot. Bonds4

About 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide

2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 126806947) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID126806947
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC1(Cc2ccccc2)CCCN1C(=O)NCc1noc2c1CCCC2
InChIInChI=1S/C21H27N3O2/c1-21(14-16-8-3-2-4-9-16)12-7-13-24(21)20(25)22-15-18-17-10-5-6-11-19(17)26-23-18/h2-4,8-9H,5-7,10-15H2,1H3,(H,22,25)
InChIKeyWLVVSMMSOAFGBG-UHFFFAOYSA-N
XLogP3.86
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide (CID 126806947) is 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide is CC1(Cc2ccccc2)CCCN1C(=O)NCc1noc2c1CCCC2.
What is the InChIKey of 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is WLVVSMMSOAFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(14-16-8-3-2-4-9-16)12-7-13-24(21)20(25)22-15-18-17-10-5-6-11-19(17)26-23-18/h2-4,8-9H,5-7,10-15H2,1H3,(H,22,25).
What are the key properties of 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide?
2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 126806947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).