tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate

C12H21N3O3 — CID 174321199

IUPACtert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1CCC(NC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)15-9(7-17-4)5-6-10(15)14-8-13/h9-10,14H,5-7H2,1-4H3/t9-,10?/m0/s1
InChIKeyAOGHMRRCAXXUKB-RGURZIINSA-N
MW255.32 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 174321199) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID174321199
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1CCC(NC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)15-9(7-17-4)5-6-10(15)14-8-13/h9-10,14H,5-7H2,1-4H3/t9-,10?/m0/s1
InChIKeyAOGHMRRCAXXUKB-RGURZIINSA-N
XLogP1.43
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 71220964
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 131033537
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 11131600
tert-butyl 4-formyl-2-(methoxymethyl)-6-methylpiperidine-1-carboxylate
CID 167063617
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate (CID 174321199) is tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@@H]1CCC(NC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is AOGHMRRCAXXUKB-RGURZIINSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)15-9(7-17-4)5-6-10(15)14-8-13/h9-10,14H,5-7H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174321199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).