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

C18H23NO6 — CID 11938365

IUPAC1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-5-6-14(19)16(21)24-13-9-7-12(8-10-13)15(20)23-4/h7-10,14H,5-6,11H2,1-4H3/t14-/m0/s1
InChIKeyMHWFDNSOKQQGEO-AWEZNQCLSA-N
MW349.38 g/mol
LogP2.78
Rot. Bonds3

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

1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11938365) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11938365
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-5-6-14(19)16(21)24-13-9-7-12(8-10-13)15(20)23-4/h7-10,14H,5-6,11H2,1-4H3/t14-/m0/s1
InChIKeyMHWFDNSOKQQGEO-AWEZNQCLSA-N
XLogP2.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 11938365) is 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)c1ccc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is MHWFDNSOKQQGEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-5-6-14(19)16(21)24-13-9-7-12(8-10-13)15(20)23-4/h7-10,14H,5-6,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(4-methoxycarbonylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11938365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).