tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate

C22H32FN3O4 — CID 175091768

IUPACtert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC1CN(c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)cc2F)CC(C)O1
InChIInChI=1S/C22H32FN3O4/c1-14-11-26(12-15(2)29-14)19-7-6-16(10-18(19)23)20(27)24-17-8-9-25(13-17)21(28)30-22(3,4)5/h6-7,10,14-15,17H,8-9,11-13H2,1-5H3,(H,24,27)
InChIKeyJXNVCNUSAWPTJE-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 175091768) has the molecular formula C22H32FN3O4 and a molecular weight of 421.51 g/mol. Its IUPAC name is tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID175091768
Molecular FormulaC22H32FN3O4
Molecular Weight421.51 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC1CN(c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)cc2F)CC(C)O1
InChIInChI=1S/C22H32FN3O4/c1-14-11-26(12-15(2)29-14)19-7-6-16(10-18(19)23)20(27)24-17-8-9-25(13-17)21(28)30-22(3,4)5/h6-7,10,14-15,17H,8-9,11-13H2,1-5H3,(H,24,27)
InChIKeyJXNVCNUSAWPTJE-UHFFFAOYSA-N
XLogP3.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate (CID 175091768) is tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate is CC1CN(c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)cc2F)CC(C)O1.
What is the InChIKey of tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JXNVCNUSAWPTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O4/c1-14-11-26(12-15(2)29-14)19-7-6-16(10-18(19)23)20(27)24-17-8-9-25(13-17)21(28)30-22(3,4)5/h6-7,10,14-15,17H,8-9,11-13H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 421.51 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175091768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).