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

C14H26N2O3 — CID 677832

IUPACtert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-13(2,3)15-11(17)10-8-7-9-16(10)12(18)19-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,17)/t10-/m0/s1
InChIKeyCVQYDTMTWJMFIX-JTQLQIEISA-N
MW270.37 g/mol
LogP2.30
Rot. Bonds1

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

tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 677832) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID677832
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-13(2,3)15-11(17)10-8-7-9-16(10)12(18)19-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,17)/t10-/m0/s1
InChIKeyCVQYDTMTWJMFIX-JTQLQIEISA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.30
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-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate (CID 677832) is tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is CVQYDTMTWJMFIX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26N2O3/c1-13(2,3)15-11(17)10-8-7-9-16(10)12(18)19-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,17)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.30, 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-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 677832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).