tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H33BrF3N3O5 — CID 170323909

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-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)N[C@H](c1ccc(Br)cc1)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H33BrF3N3O5/c1-22(2,3)18(30-21(35)36-23(4,5)6)20(34)31-12-15(32)11-16(31)19(33)29-17(24(26,27)28)13-7-9-14(25)10-8-13/h7-10,15-18,32H,11-12H2,1-6H3,(H,29,33)(H,30,35)/t15-,16+,17-,18-/m1/s1
InChIKeyJWWNTROWZARJMM-XMTFNYHQSA-N
MW580.44 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170323909) has the molecular formula C24H33BrF3N3O5 and a molecular weight of 580.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID170323909
Molecular FormulaC24H33BrF3N3O5
Molecular Weight580.44 g/mol
Exact Mass579.16
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-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)N[C@H](c1ccc(Br)cc1)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H33BrF3N3O5/c1-22(2,3)18(30-21(35)36-23(4,5)6)20(34)31-12-15(32)11-16(31)19(33)29-17(24(26,27)28)13-7-9-14(25)10-8-13/h7-10,15-18,32H,11-12H2,1-6H3,(H,29,33)(H,30,35)/t15-,16+,17-,18-/m1/s1
InChIKeyJWWNTROWZARJMM-XMTFNYHQSA-N
XLogP4.07
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.44
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-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-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170323909) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-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-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-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)N[C@H](c1ccc(Br)cc1)C(F)(F)F)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JWWNTROWZARJMM-XMTFNYHQSA-N. The full InChI is InChI=1S/C24H33BrF3N3O5/c1-22(2,3)18(30-21(35)36-23(4,5)6)20(34)31-12-15(32)11-16(31)19(33)29-17(24(26,27)28)13-7-9-14(25)10-8-13/h7-10,15-18,32H,11-12H2,1-6H3,(H,29,33)(H,30,35)/t15-,16+,17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 580.44 g/mol, XLogP of 4.07, 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-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170323909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).