4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C17H23NO5 — CID 2802356

IUPAC4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC1CC(C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
InChIKeyYCTNIMOEFJORHQ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.67
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 2802356) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID2802356
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC1CC(C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
InChIKeyYCTNIMOEFJORHQ-UHFFFAOYSA-N
XLogP2.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 2802356) is 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC(C)(C)OC1CC(C(=O)O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is YCTNIMOEFJORHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2802356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).