(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 45024438

IUPAC(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyJDAQDIQHICLYKH-CHWSQXEVSA-N
MW291.35 g/mol
LogP2.86
Rot. Bonds2

About (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid

(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 45024438) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID45024438
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyJDAQDIQHICLYKH-CHWSQXEVSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 45024438) is (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is JDAQDIQHICLYKH-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45024438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).