benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate

C21H21N3O4 — CID 66620506

IUPACbenzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1(c2nc3cccc(C(N)=O)c3o2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-21(19-23-16-10-5-9-15(18(22)25)17(16)28-19)11-6-12-24(21)20(26)27-13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13H2,1H3,(H2,22,25)
InChIKeyCFLZWAAEONPACH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.57
Rot. Bonds4

About benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate

benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 66620506) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID66620506
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namebenzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1(c2nc3cccc(C(N)=O)c3o2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-21(19-23-16-10-5-9-15(18(22)25)17(16)28-19)11-6-12-24(21)20(26)27-13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13H2,1H3,(H2,22,25)
InChIKeyCFLZWAAEONPACH-UHFFFAOYSA-N
XLogP3.57
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate (CID 66620506) is benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate is CC1(c2nc3cccc(C(N)=O)c3o2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is CFLZWAAEONPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(19-23-16-10-5-9-15(18(22)25)17(16)28-19)11-6-12-24(21)20(26)27-13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13H2,1H3,(H2,22,25).
What are the key properties of benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate?
benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66620506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).