tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

C10H18N2O3 — CID 7019053

IUPACtert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1
InChIKeyPITJAAIPVBVRAO-ZETCQYMHSA-N
MW214.26 g/mol
LogP0.87
Rot. Bonds1

About tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate (PubChem CID 7019053) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
PubChem CID7019053
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nametert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1
InChIKeyPITJAAIPVBVRAO-ZETCQYMHSA-N
XLogP0.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.87
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-carbamoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate (CID 7019053) is tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
The InChIKey is PITJAAIPVBVRAO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-carbamoylpyrrolidine-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.87, 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-carbamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 7019053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).