dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate

C18H23NO6 — CID 14122096

IUPACdimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-23-16(20)11-14(17(21)24-2)15-9-6-10-19(15)18(22)25-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3
InChIKeyVMNRZGPICNGJJC-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.14
Rot. Bonds6

About dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate

dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate (PubChem CID 14122096) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
PubChem CID14122096
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namedimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-23-16(20)11-14(17(21)24-2)15-9-6-10-19(15)18(22)25-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3
InChIKeyVMNRZGPICNGJJC-UHFFFAOYSA-N
XLogP2.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate (CID 14122096) is dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate is COC(=O)CC(C(=O)OC)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate?
The InChIKey is VMNRZGPICNGJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-16(20)11-14(17(21)24-2)15-9-6-10-19(15)18(22)25-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3.
What are the key properties of dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate?
dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate has a molecular weight of 349.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate is sourced from PubChem (CID 14122096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).