ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate

C22H21F2N3O4 — CID 46107618

IUPACethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1
InChIInChI=1S/C22H21F2N3O4/c1-2-30-20(28)12-25-22(29)27-9-3-4-18(27)21-26-17-11-14(6-8-19(17)31-21)13-5-7-15(23)16(24)10-13/h5-8,10-11,18H,2-4,9,12H2,1H3,(H,25,29)
InChIKeyLNRPZIPFCKUGEZ-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.18
Rot. Bonds5

About ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate

ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate (PubChem CID 46107618) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate
PubChem CID46107618
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Nameethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1
InChIInChI=1S/C22H21F2N3O4/c1-2-30-20(28)12-25-22(29)27-9-3-4-18(27)21-26-17-11-14(6-8-19(17)31-21)13-5-7-15(23)16(24)10-13/h5-8,10-11,18H,2-4,9,12H2,1H3,(H,25,29)
InChIKeyLNRPZIPFCKUGEZ-UHFFFAOYSA-N
XLogP4.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 93016003
2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 42880516
(2S)-N-(3,4-difluorophenyl)-2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93016041
N-(2,4-difluorophenyl)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880513
1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015502
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107540
[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 93015494
1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46107349
1-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 46107209
N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880552
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate (CID 46107618) is ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCC1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1.
What is the InChIKey of ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate?
The InChIKey is LNRPZIPFCKUGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-2-30-20(28)12-25-22(29)27-9-3-4-18(27)21-26-17-11-14(6-8-19(17)31-21)13-5-7-15(23)16(24)10-13/h5-8,10-11,18H,2-4,9,12H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate?
ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate has a molecular weight of 429.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 46107618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).