tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

C14H23N3O4 — CID 67428434

IUPACtert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@@H]1C[C@@H](OCC#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-14(2,3)21-13(19)17-9-10(20-7-6-15)8-11(17)12(18)16(4)5/h10-11H,7-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyVXNNBKFQICDKIU-MNOVXSKESA-N
MW297.36 g/mol
LogP0.99
Rot. Bonds3

About tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 67428434) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID67428434
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Nametert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@@H]1C[C@@H](OCC#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-14(2,3)21-13(19)17-9-10(20-7-6-15)8-11(17)12(18)16(4)5/h10-11H,7-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyVXNNBKFQICDKIU-MNOVXSKESA-N
XLogP0.99
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 66970978
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2S,4R)-2-carbamoyl-4-carbamoyloxypyrrolidine-1-carboxylate
CID 56632300
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CID 67428434) is tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is CN(C)C(=O)[C@@H]1C[C@@H](OCC#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is VXNNBKFQICDKIU-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23N3O4/c1-14(2,3)21-13(19)17-9-10(20-7-6-15)8-11(17)12(18)16(4)5/h10-11H,7-9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67428434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).