tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H30N4O4 — CID 50944130

IUPACtert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C21H30N4O4/c1-21(2,3)29-20(28)25-13-5-7-17(25)19(27)24-12-4-6-16(24)18(26)23-14-15-8-10-22-11-9-15/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyNSZNYCJHHZDMGH-IRXDYDNUSA-N
MW402.50 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 50944130) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID50944130
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C21H30N4O4/c1-21(2,3)29-20(28)25-13-5-7-17(25)19(27)24-12-4-6-16(24)18(26)23-14-15-8-10-22-11-9-15/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyNSZNYCJHHZDMGH-IRXDYDNUSA-N
XLogP2.09
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 50944130) is tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is NSZNYCJHHZDMGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-21(2,3)29-20(28)25-13-5-7-17(25)19(27)24-12-4-6-16(24)18(26)23-14-15-8-10-22-11-9-15/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50944130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).