tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C18H23ClFN3O4 — CID 110625462

IUPACtert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFN3O4/c1-18(2,3)27-17(26)23-8-4-5-14(23)16(25)21-10-15(24)22-11-6-7-13(20)12(19)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyFPWIRCNIDTUOEA-UHFFFAOYSA-N
MW399.85 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 110625462) has the molecular formula C18H23ClFN3O4 and a molecular weight of 399.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID110625462
Molecular FormulaC18H23ClFN3O4
Molecular Weight399.85 g/mol
Exact Mass399.14
IUPAC Nametert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFN3O4/c1-18(2,3)27-17(26)23-8-4-5-14(23)16(25)21-10-15(24)22-11-6-7-13(20)12(19)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyFPWIRCNIDTUOEA-UHFFFAOYSA-N
XLogP2.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 52855119
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tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 122686821
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 110625462) is tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FPWIRCNIDTUOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O4/c1-18(2,3)27-17(26)23-8-4-5-14(23)16(25)21-10-15(24)22-11-6-7-13(20)12(19)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 399.85 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110625462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).