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

C21H31N5O5 — CID 162381201

IUPACtert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C21H31N5O5/c1-9-14-15(16(22)27)17(24(8)18(28)30-20(2,3)4)26(23-14)13-10-11-25(12-13)19(29)31-21(5,6)7/h1,13H,10-12H2,2-8H3,(H2,22,27)/t13-/m0/s1
InChIKeyUJDWDMPNUIZOGD-ZDUSSCGKSA-N
MW433.51 g/mol
LogP2.52
Rot. Bonds3

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

tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162381201) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID162381201
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Nametert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C21H31N5O5/c1-9-14-15(16(22)27)17(24(8)18(28)30-20(2,3)4)26(23-14)13-10-11-25(12-13)19(29)31-21(5,6)7/h1,13H,10-12H2,2-8H3,(H2,22,27)/t13-/m0/s1
InChIKeyUJDWDMPNUIZOGD-ZDUSSCGKSA-N
XLogP2.52
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162381201) is tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is C#Cc1nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O.
What is the InChIKey of tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is UJDWDMPNUIZOGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-9-14-15(16(22)27)17(24(8)18(28)30-20(2,3)4)26(23-14)13-10-11-25(12-13)19(29)31-21(5,6)7/h1,13H,10-12H2,2-8H3,(H2,22,27)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.52, 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-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).