tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C22H37BrN6O5 — CID 162381511

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37BrN6O5/c1-22(2,3)34-21(31)28-13-15(12-16(28)14-32-4)29-20(17(19(24)30)18(23)26-29)25-6-5-7-27-8-10-33-11-9-27/h15-16,25H,5-14H2,1-4H3,(H2,24,30)/t15-,16+/m0/s1
InChIKeyRZSAMORLTBOVQX-JKSUJKDBSA-N
MW545.48 g/mol
LogP2.08
Rot. Bonds9

About tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381511) has the molecular formula C22H37BrN6O5 and a molecular weight of 545.48 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381511
Molecular FormulaC22H37BrN6O5
Molecular Weight545.48 g/mol
Exact Mass544.20
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37BrN6O5/c1-22(2,3)34-21(31)28-13-15(12-16(28)14-32-4)29-20(17(19(24)30)18(23)26-29)25-6-5-7-27-8-10-33-11-9-27/h15-16,25H,5-14H2,1-4H3,(H2,24,30)/t15-,16+/m0/s1
InChIKeyRZSAMORLTBOVQX-JKSUJKDBSA-N
XLogP2.08
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381511) is tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RZSAMORLTBOVQX-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H37BrN6O5/c1-22(2,3)34-21(31)28-13-15(12-16(28)14-32-4)29-20(17(19(24)30)18(23)26-29)25-6-5-7-27-8-10-33-11-9-27/h15-16,25H,5-14H2,1-4H3,(H2,24,30)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 545.48 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).