tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C18H23N3O3 — CID 54165357

IUPACtert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-10-4-5-15(21)16(22)20-12-14-8-6-13(11-19)7-9-14/h6-9,15H,4-5,10,12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyORGUZAVAGHRLHN-HNNXBMFYSA-N
MW329.40 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 54165357) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID54165357
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-10-4-5-15(21)16(22)20-12-14-8-6-13(11-19)7-9-14/h6-9,15H,4-5,10,12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyORGUZAVAGHRLHN-HNNXBMFYSA-N
XLogP2.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol
CID 177181829
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 54165357) is tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ORGUZAVAGHRLHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-10-4-5-15(21)16(22)20-12-14-8-6-13(11-19)7-9-14/h6-9,15H,4-5,10,12H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54165357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).