tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C19H30BrN5O5 — CID 162381768

IUPACtert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30BrN5O5/c1-18(2,3)29-16(27)23(7)15-12(14(21)26)13(20)22-25(15)11-8-9-24(10-11)17(28)30-19(4,5)6/h11H,8-10H2,1-7H3,(H2,21,26)/t11-/m0/s1
InChIKeyQOIOYHOEWNMBCX-NSHDSACASA-N
MW488.38 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162381768) has the molecular formula C19H30BrN5O5 and a molecular weight of 488.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID162381768
Molecular FormulaC19H30BrN5O5
Molecular Weight488.38 g/mol
Exact Mass487.14
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30BrN5O5/c1-18(2,3)29-16(27)23(7)15-12(14(21)26)13(20)22-25(15)11-8-9-24(10-11)17(28)30-19(4,5)6/h11H,8-10H2,1-7H3,(H2,21,26)/t11-/m0/s1
InChIKeyQOIOYHOEWNMBCX-NSHDSACASA-N
XLogP3.30
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162381768) is tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is QOIOYHOEWNMBCX-NSHDSACASA-N. The full InChI is InChI=1S/C19H30BrN5O5/c1-18(2,3)29-16(27)23(7)15-12(14(21)26)13(20)22-25(15)11-8-9-24(10-11)17(28)30-19(4,5)6/h11H,8-10H2,1-7H3,(H2,21,26)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 488.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).