tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate

C18H21F4N3O4 — CID 59361584

IUPACtert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)CNC(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F4N3O4/c1-17(2,3)29-16(28)25-8-13(9-25)24-14(26)7-23-15(27)10-4-11(18(20,21)22)6-12(19)5-10/h4-6,13H,7-9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyBEKGYFZYLJWXAX-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate (PubChem CID 59361584) has the molecular formula C18H21F4N3O4 and a molecular weight of 419.38 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate
PubChem CID59361584
Molecular FormulaC18H21F4N3O4
Molecular Weight419.38 g/mol
Exact Mass419.15
IUPAC Nametert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)CNC(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F4N3O4/c1-17(2,3)29-16(28)25-8-13(9-25)24-14(26)7-23-15(27)10-4-11(18(20,21)22)6-12(19)5-10/h4-6,13H,7-9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyBEKGYFZYLJWXAX-UHFFFAOYSA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
N-[2-(cyclobutylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 91363286
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66714907
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 69287323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate (CID 59361584) is tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)CNC(=O)c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate?
The InChIKey is BEKGYFZYLJWXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O4/c1-17(2,3)29-16(28)25-8-13(9-25)24-14(26)7-23-15(27)10-4-11(18(20,21)22)6-12(19)5-10/h4-6,13H,7-9H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate has a molecular weight of 419.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 59361584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).