tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate

C22H30N4O6 — CID 142504006

IUPACtert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
SMILES[2H]O[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1cccc2c1cnn2C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O6/c1-21(2,3)31-19(29)25-11-10-16(27)17(25)18(28)24-14-8-7-9-15-13(14)12-23-26(15)20(30)32-22(4,5)6/h7-9,12,16-17,27H,10-11H2,1-6H3,(H,24,28)/t16-,17-/m0/s1/i27D
InChIKeyDWIHUNRFFXUJEJ-ASCHSLTMSA-N
MW447.51 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate

tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate (PubChem CID 142504006) has the molecular formula C22H30N4O6 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
PubChem CID142504006
Molecular FormulaC22H30N4O6
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Nametert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
SMILES[2H]O[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1cccc2c1cnn2C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O6/c1-21(2,3)31-19(29)25-11-10-16(27)17(25)18(28)24-14-8-7-9-15-13(14)12-23-26(15)20(30)32-22(4,5)6/h7-9,12,16-17,27H,10-11H2,1-6H3,(H,24,28)/t16-,17-/m0/s1/i27D
InChIKeyDWIHUNRFFXUJEJ-ASCHSLTMSA-N
XLogP3.13
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
CID 164842725
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
CID 168675109
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
CID 176615729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate (CID 142504006) is tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate is [2H]O[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1cccc2c1cnn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
The InChIKey is DWIHUNRFFXUJEJ-ASCHSLTMSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-21(2,3)31-19(29)25-11-10-16(27)17(25)18(28)24-14-8-7-9-15-13(14)12-23-26(15)20(30)32-22(4,5)6/h7-9,12,16-17,27H,10-11H2,1-6H3,(H,24,28)/t16-,17-/m0/s1/i27D.
What are the key properties of tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 142504006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).