tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

C15H20Br2N2O3S — CID 69106743

IUPACtert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C15H20Br2N2O3S/c1-15(2,3)22-14(21)19-5-4-9(8-19)7-18-13(20)11-6-10(16)12(17)23-11/h6,9H,4-5,7-8H2,1-3H3,(H,18,20)/t9-/m0/s1
InChIKeyGRAILRHTCYUVAX-VIFPVBQESA-N
MW468.21 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 69106743) has the molecular formula C15H20Br2N2O3S and a molecular weight of 468.21 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID69106743
Molecular FormulaC15H20Br2N2O3S
Molecular Weight468.21 g/mol
Exact Mass465.96
IUPAC Nametert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C15H20Br2N2O3S/c1-15(2,3)22-14(21)19-5-4-9(8-19)7-18-13(20)11-6-10(16)12(17)23-11/h6,9H,4-5,7-8H2,1-3H3,(H,18,20)/t9-/m0/s1
InChIKeyGRAILRHTCYUVAX-VIFPVBQESA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748174
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
4,5-dibromo-N-(cyclohexylmethyl)thiophene-2-carboxamide
CID 78906806
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 140882424
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
5-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 79965148
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (CID 69106743) is tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)c2cc(Br)c(Br)s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GRAILRHTCYUVAX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20Br2N2O3S/c1-15(2,3)22-14(21)19-5-4-9(8-19)7-18-13(20)11-6-10(16)12(17)23-11/h6,9H,4-5,7-8H2,1-3H3,(H,18,20)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 468.21 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69106743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).