tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate

C27H33ClFN3O4 — CID 177211213

IUPACtert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33ClFN3O4/c1-16(2)17-9-7-8-10-19(17)27(11-12-32(15-27)25(35)36-26(3,4)5)24(34)31-22-14-21(29)20(28)13-18(22)23(33)30-6/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyNRRHXKHOUGZGFY-UHFFFAOYSA-N
MW518.03 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate (PubChem CID 177211213) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
PubChem CID177211213
Molecular FormulaC27H33ClFN3O4
Molecular Weight518.03 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33ClFN3O4/c1-16(2)17-9-7-8-10-19(17)27(11-12-32(15-27)25(35)36-26(3,4)5)24(34)31-22-14-21(29)20(28)13-18(22)23(33)30-6/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyNRRHXKHOUGZGFY-UHFFFAOYSA-N
XLogP5.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211062
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate
CID 177211015
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-(3-fluorocyclobutyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177210995
6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid
CID 177211283
5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 177211224
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211068
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211317
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211073
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211048
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate (CID 177211213) is tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is NRRHXKHOUGZGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c1-16(2)17-9-7-8-10-19(17)27(11-12-32(15-27)25(35)36-26(3,4)5)24(34)31-22-14-21(29)20(28)13-18(22)23(33)30-6/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 518.03 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177211213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).