tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate

C17H20ClN3O4 — CID 164777025

IUPACtert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H20ClN3O4/c1-16(2,3)25-15(24)21-8-17(7-12(21)13(19)22)10-6-9(18)4-5-11(10)20-14(17)23/h4-6,12H,7-8H2,1-3H3,(H2,19,22)(H,20,23)/t12-,17?/m0/s1
InChIKeyVZXHYWVRCRYVKC-WHUIICBVSA-N
MW365.82 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate

tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate (PubChem CID 164777025) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
PubChem CID164777025
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Nametert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H20ClN3O4/c1-16(2,3)25-15(24)21-8-17(7-12(21)13(19)22)10-6-9(18)4-5-11(10)20-14(17)23/h4-6,12H,7-8H2,1-3H3,(H2,19,22)(H,20,23)/t12-,17?/m0/s1
InChIKeyVZXHYWVRCRYVKC-WHUIICBVSA-N
XLogP2.02
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate (CID 164777025) is tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate?
The InChIKey is VZXHYWVRCRYVKC-WHUIICBVSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-16(2,3)25-15(24)21-8-17(7-12(21)13(19)22)10-6-9(18)4-5-11(10)20-14(17)23/h4-6,12H,7-8H2,1-3H3,(H2,19,22)(H,20,23)/t12-,17?/m0/s1.
What are the key properties of tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate?
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 164777025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).