tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H33BrFN3O5 — CID 166458716

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C23H33BrFN3O5/c1-22(2,3)18(27-21(32)33-23(4,5)6)20(31)28-12-15(29)10-17(28)19(30)26-11-13-7-8-14(24)9-16(13)25/h7-9,15,17-18,29H,10-12H2,1-6H3,(H,26,30)(H,27,32)/t15-,17+,18-/m1/s1
InChIKeyLINRHTWQKWIKAT-BPQIPLTHSA-N
MW530.44 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166458716) has the molecular formula C23H33BrFN3O5 and a molecular weight of 530.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID166458716
Molecular FormulaC23H33BrFN3O5
Molecular Weight530.44 g/mol
Exact Mass529.16
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C23H33BrFN3O5/c1-22(2,3)18(27-21(32)33-23(4,5)6)20(31)28-12-15(29)10-17(28)19(30)26-11-13-7-8-14(24)9-16(13)25/h7-9,15,17-18,29H,10-12H2,1-6H3,(H,26,30)(H,27,32)/t15-,17+,18-/m1/s1
InChIKeyLINRHTWQKWIKAT-BPQIPLTHSA-N
XLogP3.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166458716) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Br)cc1F)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LINRHTWQKWIKAT-BPQIPLTHSA-N. The full InChI is InChI=1S/C23H33BrFN3O5/c1-22(2,3)18(27-21(32)33-23(4,5)6)20(31)28-12-15(29)10-17(28)19(30)26-11-13-7-8-14(24)9-16(13)25/h7-9,15,17-18,29H,10-12H2,1-6H3,(H,26,30)(H,27,32)/t15-,17+,18-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 530.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166458716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).