tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate

C14H25N3O4 — CID 80999985

IUPACtert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate
SMILESCNC(=O)NC(=O)CCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-14(2,3)21-12(19)10-6-5-8-17(10)9-7-11(18)16-13(20)15-4/h10H,5-9H2,1-4H3,(H2,15,16,18,20)/t10-/m0/s1
InChIKeyKBYNVXQVKYKQEH-JTQLQIEISA-N
MW299.37 g/mol
LogP0.64
Rot. Bonds4

About tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate (PubChem CID 80999985) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate
PubChem CID80999985
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate
SMILESCNC(=O)NC(=O)CCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-14(2,3)21-12(19)10-6-5-8-17(10)9-7-11(18)16-13(20)15-4/h10H,5-9H2,1-4H3,(H2,15,16,18,20)/t10-/m0/s1
InChIKeyKBYNVXQVKYKQEH-JTQLQIEISA-N
XLogP0.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate (CID 80999985) is tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate is CNC(=O)NC(=O)CCN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate?
The InChIKey is KBYNVXQVKYKQEH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25N3O4/c1-14(2,3)21-12(19)10-6-5-8-17(10)9-7-11(18)16-13(20)15-4/h10H,5-9H2,1-4H3,(H2,15,16,18,20)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[3-(methylcarbamoylamino)-3-oxopropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80999985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).