tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C24H29BrN2O3 — CID 71270769

IUPACtert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN(Cc2ccccc2)C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C24H29BrN2O3/c1-24(2,3)30-23(29)26-14-13-19(16-26)17-27(15-18-7-5-4-6-8-18)22(28)20-9-11-21(25)12-10-20/h4-12,19H,13-17H2,1-3H3/t19-/m1/s1
InChIKeyXLVCWTXETVUMRN-LJQANCHMSA-N
MW473.41 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71270769) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71270769
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Nametert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN(Cc2ccccc2)C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C24H29BrN2O3/c1-24(2,3)30-23(29)26-14-13-19(16-26)17-27(15-18-7-5-4-6-8-18)22(28)20-9-11-21(25)12-10-20/h4-12,19H,13-17H2,1-3H3/t19-/m1/s1
InChIKeyXLVCWTXETVUMRN-LJQANCHMSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 124566348
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
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CID 16724784
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
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CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 71270769) is tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CN(Cc2ccccc2)C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XLVCWTXETVUMRN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-24(2,3)30-23(29)26-14-13-19(16-26)17-27(15-18-7-5-4-6-8-18)22(28)20-9-11-21(25)12-10-20/h4-12,19H,13-17H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71270769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).