methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate

C14H25N3O2 — CID 22973086

IUPACmethyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate
SMILESCCCN1CC(C#N)(NC(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C14H25N3O2/c1-6-7-17-10-14(9-15,16-13(2,3)4)8-11(17)12(18)19-5/h11,16H,6-8,10H2,1-5H3
InChIKeyAIVOHSBUVDJIIN-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.29
Rot. Bonds4

About methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate

methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate (PubChem CID 22973086) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate
PubChem CID22973086
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Namemethyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate
SMILESCCCN1CC(C#N)(NC(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C14H25N3O2/c1-6-7-17-10-14(9-15,16-13(2,3)4)8-11(17)12(18)19-5/h11,16H,6-8,10H2,1-5H3
InChIKeyAIVOHSBUVDJIIN-UHFFFAOYSA-N
XLogP1.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate (CID 22973086) is methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate is CCCN1CC(C#N)(NC(C)(C)C)CC1C(=O)OC.
What is the InChIKey of methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate?
The InChIKey is AIVOHSBUVDJIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-6-7-17-10-14(9-15,16-13(2,3)4)8-11(17)12(18)19-5/h11,16H,6-8,10H2,1-5H3.
What are the key properties of methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate?
methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-4-cyano-1-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 22973086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).