1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate

C17H20N2O4 — CID 164666077

IUPAC1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-10-4-5-14(19)15(20)22-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyNWOBCZRTTIDTFE-AWEZNQCLSA-N
MW316.36 g/mol
LogP2.86
Rot. Bonds2

About 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 164666077) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID164666077
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-10-4-5-14(19)15(20)22-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyNWOBCZRTTIDTFE-AWEZNQCLSA-N
XLogP2.86
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate 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

1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 60527524
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 138979314
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 167881567
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 164666077) is 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is NWOBCZRTTIDTFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-10-4-5-14(19)15(20)22-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 164666077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).