2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C16H20BrClN2O3 — CID 5188630

IUPAC2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H20BrClN2O3/c1-10(2)9-23-16(22)20-7-3-4-14(20)15(21)19-11-5-6-13(18)12(17)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,21)
InChIKeyGSWMABDFSRBSHF-UHFFFAOYSA-N
MW403.70 g/mol
LogP4.30
Rot. Bonds4

About 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate

2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 5188630) has the molecular formula C16H20BrClN2O3 and a molecular weight of 403.70 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID5188630
Molecular FormulaC16H20BrClN2O3
Molecular Weight403.70 g/mol
Exact Mass402.03
IUPAC Name2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H20BrClN2O3/c1-10(2)9-23-16(22)20-7-3-4-14(20)15(21)19-11-5-6-13(18)12(17)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,21)
InChIKeyGSWMABDFSRBSHF-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55874024
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
2-methylpropyl 2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4317281
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
2-methylpropyl (2S)-2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate
CID 6545801
methyl 2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754545
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 131920868
2-[2-chloro-4-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 120531964
N-(3,4-dichlorophenyl)-1-(2-methylsulfanylpropanoyl)piperidine-2-carboxamide
CID 55690843
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide
CID 95649557

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 5188630) is 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)COC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GSWMABDFSRBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O3/c1-10(2)9-23-16(22)20-7-3-4-14(20)15(21)19-11-5-6-13(18)12(17)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,21).
What are the key properties of 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 403.70 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 5188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).