tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate

C22H25ClN2O3 — CID 66705849

IUPACtert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C22H25ClN2O3/c1-22(2,3)28-21(27)25-13-12-17(14-25)15-6-10-19(11-7-15)24-20(26)16-4-8-18(23)9-5-16/h4-11,17H,12-14H2,1-3H3,(H,24,26)
InChIKeyYQEATTPUTIUACS-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate (PubChem CID 66705849) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
PubChem CID66705849
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C22H25ClN2O3/c1-22(2,3)28-21(27)25-13-12-17(14-25)15-6-10-19(11-7-15)24-20(26)16-4-8-18(23)9-5-16/h4-11,17H,12-14H2,1-3H3,(H,24,26)
InChIKeyYQEATTPUTIUACS-UHFFFAOYSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
CID 166353652
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
CID 118903335
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate (CID 66705849) is tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is YQEATTPUTIUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-22(2,3)28-21(27)25-13-12-17(14-25)15-6-10-19(11-7-15)24-20(26)16-4-8-18(23)9-5-16/h4-11,17H,12-14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66705849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).