tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate

C13H25N3O3 — CID 70474195

IUPACtert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)N(N)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-9(2)16(14)12(18)15-8-6-7-10(15)11(17)19-13(3,4)5/h9-10H,6-8,14H2,1-5H3/t10-/m0/s1
InChIKeyYSEDIRDDYSWJBM-JTQLQIEISA-N
MW271.36 g/mol
LogP1.50
Rot. Bonds2

About tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 70474195) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID70474195
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)N(N)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-9(2)16(14)12(18)15-8-6-7-10(15)11(17)19-13(3,4)5/h9-10H,6-8,14H2,1-5H3/t10-/m0/s1
InChIKeyYSEDIRDDYSWJBM-JTQLQIEISA-N
XLogP1.50
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
tert-butyl (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
CID 81002932
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 10970609
tert-butyl (2R)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 115320230
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate (CID 70474195) is tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate is CC(C)N(N)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is YSEDIRDDYSWJBM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)16(14)12(18)15-8-6-7-10(15)11(17)19-13(3,4)5/h9-10H,6-8,14H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).