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

C12H18N2O3 — CID 73424848

IUPACtert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC#N
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-8-4-5-9(14)10(15)6-7-13/h9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyMTGZWGYHTWLMSR-VIFPVBQESA-N
MW238.29 g/mol
LogP1.87
Rot. Bonds2

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

tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate (PubChem CID 73424848) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
PubChem CID73424848
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC#N
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-8-4-5-9(14)10(15)6-7-13/h9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyMTGZWGYHTWLMSR-VIFPVBQESA-N
XLogP1.87
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2S)-2-[2-(cyclopropylamino)acetyl]pyrrolidine-1-carboxylate
CID 18606692
tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 50742311
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate (CID 73424848) is tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC#N.
What is the InChIKey of tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate?
The InChIKey is MTGZWGYHTWLMSR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-8-4-5-9(14)10(15)6-7-13/h9H,4-6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 73424848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).