tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate

C17H22BrNO5 — CID 122634557

IUPACtert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C17H22BrNO5/c1-17(2,3)24-16(21)19-8-7-12(10-19)23-14-6-5-11(9-13(14)18)15(20)22-4/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m0/s1
InChIKeyHLEWANUGBSTUBP-LBPRGKRZSA-N
MW400.27 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 122634557) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
PubChem CID122634557
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Nametert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C17H22BrNO5/c1-17(2,3)24-16(21)19-8-7-12(10-19)23-14-6-5-11(9-13(14)18)15(20)22-4/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m0/s1
InChIKeyHLEWANUGBSTUBP-LBPRGKRZSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
CID 166087432
tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
CID 122634579
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087152
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate (CID 122634557) is tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate is COC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(Br)c1.
What is the InChIKey of tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is HLEWANUGBSTUBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22BrNO5/c1-17(2,3)24-16(21)19-8-7-12(10-19)23-14-6-5-11(9-13(14)18)15(20)22-4/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122634557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).