tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

C31H33BrClFN2O3 — CID 166354422

IUPACtert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(NC(=O)CC2(c3ccc(Br)cc3)CCN(C(=O)OC(C)(C)C)C2)c2ccccc2Cl)ccc1F
InChIInChI=1S/C31H33BrClFN2O3/c1-20-17-21(9-14-26(20)34)28(24-7-5-6-8-25(24)33)35-27(37)18-31(22-10-12-23(32)13-11-22)15-16-36(19-31)29(38)39-30(2,3)4/h5-14,17,28H,15-16,18-19H2,1-4H3,(H,35,37)
InChIKeyOOQCVXSOQLILSO-UHFFFAOYSA-N
MW615.97 g/mol
LogP7.72
Rot. Bonds6

About tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 166354422) has the molecular formula C31H33BrClFN2O3 and a molecular weight of 615.97 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID166354422
Molecular FormulaC31H33BrClFN2O3
Molecular Weight615.97 g/mol
Exact Mass614.13
IUPAC Nametert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(NC(=O)CC2(c3ccc(Br)cc3)CCN(C(=O)OC(C)(C)C)C2)c2ccccc2Cl)ccc1F
InChIInChI=1S/C31H33BrClFN2O3/c1-20-17-21(9-14-26(20)34)28(24-7-5-6-8-25(24)33)35-27(37)18-31(22-10-12-23(32)13-11-22)15-16-36(19-31)29(38)39-30(2,3)4/h5-14,17,28H,15-16,18-19H2,1-4H3,(H,35,37)
InChIKeyOOQCVXSOQLILSO-UHFFFAOYSA-N
XLogP7.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.97
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 166354422) is tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is Cc1cc(C(NC(=O)CC2(c3ccc(Br)cc3)CCN(C(=O)OC(C)(C)C)C2)c2ccccc2Cl)ccc1F.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is OOQCVXSOQLILSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrClFN2O3/c1-20-17-21(9-14-26(20)34)28(24-7-5-6-8-25(24)33)35-27(37)18-31(22-10-12-23(32)13-11-22)15-16-36(19-31)29(38)39-30(2,3)4/h5-14,17,28H,15-16,18-19H2,1-4H3,(H,35,37).
What are the key properties of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 615.97 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166354422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).