tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C20H36N4O4 — CID 75391447

IUPACtert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCC(C(N)=O)N1CCCC(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H36N4O4/c1-5-15(17(21)25)23-10-6-8-14(13-23)12-22-18(26)16-9-7-11-24(16)19(27)28-20(2,3)4/h14-16H,5-13H2,1-4H3,(H2,21,25)(H,22,26)
InChIKeyYPDGUKGJHUTDSD-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.48
Rot. Bonds6

About tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 75391447) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID75391447
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Nametert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCC(C(N)=O)N1CCCC(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H36N4O4/c1-5-15(17(21)25)23-10-6-8-14(13-23)12-22-18(26)16-9-7-11-24(16)19(27)28-20(2,3)4/h14-16H,5-13H2,1-4H3,(H2,21,25)(H,22,26)
InChIKeyYPDGUKGJHUTDSD-UHFFFAOYSA-N
XLogP1.48
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 75391447) is tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CCC(C(N)=O)N1CCCC(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YPDGUKGJHUTDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-5-15(17(21)25)23-10-6-8-14(13-23)12-22-18(26)16-9-7-11-24(16)19(27)28-20(2,3)4/h14-16H,5-13H2,1-4H3,(H2,21,25)(H,22,26).
What are the key properties of tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(1-amino-1-oxobutan-2-yl)piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75391447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).