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

C16H21NO4 — CID 53411724

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-11-7-10-16(17,13(18)19)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)
InChIKeySDGQQGAQSYWSGW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.00
Rot. Bonds2

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid (PubChem CID 53411724) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid
PubChem CID53411724
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-11-7-10-16(17,13(18)19)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)
InChIKeySDGQQGAQSYWSGW-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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]-2-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid (CID 53411724) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1(C(=O)O)c1ccccc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is SDGQQGAQSYWSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-11-7-10-16(17,13(18)19)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.00, 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]-2-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53411724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).