tert-butyl 2-carbamoylpyrrolidine-1-carboxylate

C10H18N2O3 — CID 3016886

IUPACtert-butyl 2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(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)
InChIKeyPITJAAIPVBVRAO-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.87
Rot. Bonds1

About tert-butyl 2-carbamoylpyrrolidine-1-carboxylate

tert-butyl 2-carbamoylpyrrolidine-1-carboxylate (PubChem CID 3016886) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl 2-carbamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoylpyrrolidine-1-carboxylate
PubChem CID3016886
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nametert-butyl 2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(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)
InChIKeyPITJAAIPVBVRAO-UHFFFAOYSA-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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Related Compounds

(2S)-aminobutyryl-L-proline isobutylamide
CID 11499834
(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
(2S)-aminobutyryl-L-prolinamide
CID 11579307
L-valyl-L-prolinamide
CID 11615440
L-norvalyl-L-prolinamide
CID 11687141
(S)-tert-Butyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 21080215
tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
CID 7019053
1,1-Dimethylethyl (2S)-2-[(methoxymethylamino)carbonyl]-1-pyrrolidinecarboxylate
CID 688298
Tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate
CID 10465808
tert-butyl (2S)-2-[(cyanomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11514361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoylpyrrolidine-1-carboxylate (CID 3016886) is tert-butyl 2-carbamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoylpyrrolidine-1-carboxylate?
The InChIKey is PITJAAIPVBVRAO-UHFFFAOYSA-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).
What are the key properties of tert-butyl 2-carbamoylpyrrolidine-1-carboxylate?
tert-butyl 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 2-carbamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 3016886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).