N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate

C18H25BrFN3O4 — CID 178029268

IUPACN-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate
SMILESCC(C)(C)OC=O.CN1CCC(C(=O)Nc2cc(Br)c(F)cc2C(N)=O)C1
InChIInChI=1S/C13H15BrFN3O2.C5H10O2/c1-18-3-2-7(6-18)13(20)17-11-5-9(14)10(15)4-8(11)12(16)19;1-5(2,3)7-4-6/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,17,20);4H,1-3H3
InChIKeyFEQYOSHBMMOKAY-UHFFFAOYSA-N
MW446.32 g/mol
LogP2.54
Rot. Bonds4

About N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate

N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate (PubChem CID 178029268) has the molecular formula C18H25BrFN3O4 and a molecular weight of 446.32 g/mol. Its IUPAC name is N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate.

Molecular Properties

Compound NameN-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate
PubChem CID178029268
Molecular FormulaC18H25BrFN3O4
Molecular Weight446.32 g/mol
Exact Mass445.10
IUPAC NameN-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate
SMILESCC(C)(C)OC=O.CN1CCC(C(=O)Nc2cc(Br)c(F)cc2C(N)=O)C1
InChIInChI=1S/C13H15BrFN3O2.C5H10O2/c1-18-3-2-7(6-18)13(20)17-11-5-9(14)10(15)4-8(11)12(16)19;1-5(2,3)7-4-6/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,17,20);4H,1-3H3
InChIKeyFEQYOSHBMMOKAY-UHFFFAOYSA-N
XLogP2.54
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-carbamoyl-4-chlorophenyl)-1-methylpiperidine-4-carboxamide
CID 155244403
4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate
CID 178029798
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859688
methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850
tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide
CID 178029844
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63110712
N-(2-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110858756
N-(3-bromo-6-carbamoyl-4-chloro-2-fluorophenyl)-1-methylpiperidine-4-carboxamide
CID 155244466
(3S)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338001
(3R)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338002
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate?
The IUPAC name of N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate (CID 178029268) is N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate.
What is the SMILES notation for N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate?
The canonical SMILES for N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate is CC(C)(C)OC=O.CN1CCC(C(=O)Nc2cc(Br)c(F)cc2C(N)=O)C1.
What is the InChIKey of N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate?
The InChIKey is FEQYOSHBMMOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2.C5H10O2/c1-18-3-2-7(6-18)13(20)17-11-5-9(14)10(15)4-8(11)12(16)19;1-5(2,3)7-4-6/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,17,20);4H,1-3H3.
What are the key properties of N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate?
N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate has a molecular weight of 446.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate is sourced from PubChem (CID 178029268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).