tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate

C11H20N2O3 — CID 10376478

IUPACtert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h8H,5-7H2,1-4H3,(H,12,14)/t8-/m0/s1
InChIKeyJTLUSFVWHVIZGT-QMMMGPOBSA-N
MW228.29 g/mol
LogP1.13
Rot. Bonds1

About tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 10376478) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID10376478
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h8H,5-7H2,1-4H3,(H,12,14)/t8-/m0/s1
InChIKeyJTLUSFVWHVIZGT-QMMMGPOBSA-N
XLogP1.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate (CID 10376478) is tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate is CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is JTLUSFVWHVIZGT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h8H,5-7H2,1-4H3,(H,12,14)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10376478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).