[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C20H27BrFN3O5 — CID 170329797

IUPAC[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)O)C(C)(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C20H27BrFN3O5/c1-10(11-5-6-13(21)14(22)7-11)23-17(27)15-8-12(26)9-25(15)18(28)16(20(2,3)4)24-19(29)30/h5-7,10,12,15-16,24,26H,8-9H2,1-4H3,(H,23,27)(H,29,30)/t10-,12+,15-,16?/m0/s1
InChIKeyNJFPIUPWSFQNJC-HAHNYCJMSA-N
MW488.35 g/mol
LogP2.41
Rot. Bonds5

About [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 170329797) has the molecular formula C20H27BrFN3O5 and a molecular weight of 488.35 g/mol. Its IUPAC name is [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID170329797
Molecular FormulaC20H27BrFN3O5
Molecular Weight488.35 g/mol
Exact Mass487.11
IUPAC Name[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)O)C(C)(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C20H27BrFN3O5/c1-10(11-5-6-13(21)14(22)7-11)23-17(27)15-8-12(26)9-25(15)18(28)16(20(2,3)4)24-19(29)30/h5-7,10,12,15-16,24,26H,8-9H2,1-4H3,(H,23,27)(H,29,30)/t10-,12+,15-,16?/m0/s1
InChIKeyNJFPIUPWSFQNJC-HAHNYCJMSA-N
XLogP2.41
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 170329797) is [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)O)C(C)(C)C)c1ccc(Br)c(F)c1.
What is the InChIKey of [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is NJFPIUPWSFQNJC-HAHNYCJMSA-N. The full InChI is InChI=1S/C20H27BrFN3O5/c1-10(11-5-6-13(21)14(22)7-11)23-17(27)15-8-12(26)9-25(15)18(28)16(20(2,3)4)24-19(29)30/h5-7,10,12,15-16,24,26H,8-9H2,1-4H3,(H,23,27)(H,29,30)/t10-,12+,15-,16?/m0/s1.
What are the key properties of [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 488.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 170329797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).