ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate

C15H17N3O3 — CID 67437222

IUPACethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@@H]1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O3/c1-2-21-15(20)12-8-17-9-13(12)18-14(19)11-5-3-10(7-16)4-6-11/h3-6,12-13,17H,2,8-9H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyJRCMPLBDKCLYNG-STQMWFEESA-N
MW287.32 g/mol
LogP0.44
Rot. Bonds4

About ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate

ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate (PubChem CID 67437222) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate
PubChem CID67437222
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@@H]1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O3/c1-2-21-15(20)12-8-17-9-13(12)18-14(19)11-5-3-10(7-16)4-6-11/h3-6,12-13,17H,2,8-9H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyJRCMPLBDKCLYNG-STQMWFEESA-N
XLogP0.44
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
4-cyano-N-(2-propylcyclopropyl)benzamide
CID 103713616
4-cyano-N-(3-ethoxycyclobutyl)benzamide
CID 102610611
4-cyano-N-(2-ethylsulfanylcyclopentyl)benzamide
CID 103727544
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
4-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82729229
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(2-bromocyclohexyl)-4-cyanobenzamide
CID 114311872
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate (CID 67437222) is ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CNC[C@@H]1NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate?
The InChIKey is JRCMPLBDKCLYNG-STQMWFEESA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-21-15(20)12-8-17-9-13(12)18-14(19)11-5-3-10(7-16)4-6-11/h3-6,12-13,17H,2,8-9H2,1H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate?
ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(4-cyanobenzoyl)amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67437222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).