1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid

C16H21NO4 — CID 44607703

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKeyRDAXHOIPDPHTNI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.65
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid (PubChem CID 44607703) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid
PubChem CID44607703
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKeyRDAXHOIPDPHTNI-UHFFFAOYSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid (CID 44607703) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is RDAXHOIPDPHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44607703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).