1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate

C17H23NO4 — CID 87040071

IUPAC1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCc1cccc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-12-7-5-8-13(11-12)21-15(19)14-9-6-10-18(14)16(20)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyQKBQZKUHQLTMKR-AWEZNQCLSA-N
MW305.37 g/mol
LogP3.30
Rot. Bonds2

About 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 87040071) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID87040071
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCc1cccc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-12-7-5-8-13(11-12)21-15(19)14-9-6-10-18(14)16(20)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyQKBQZKUHQLTMKR-AWEZNQCLSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
CID 3822436
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 87040071) is 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate is Cc1cccc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is QKBQZKUHQLTMKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-7-5-8-13(11-12)21-15(19)14-9-6-10-18(14)16(20)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 87040071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).