1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C22H30N2O5 — CID 4892293

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCCC2C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H30N2O5/c1-21(2,3)29-20(28)23-14-11-22(12-15-23,16-8-5-4-6-9-16)19(27)24-13-7-10-17(24)18(25)26/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,25,26)
InChIKeyQXJKIMJCUJGFTN-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.03
Rot. Bonds3

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 4892293) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID4892293
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCCC2C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H30N2O5/c1-21(2,3)29-20(28)23-14-11-22(12-15-23,16-8-5-4-6-9-16)19(27)24-13-7-10-17(24)18(25)26/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,25,26)
InChIKeyQXJKIMJCUJGFTN-UHFFFAOYSA-N
XLogP3.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 4892293) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCC2C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QXJKIMJCUJGFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-21(2,3)29-20(28)23-14-11-22(12-15-23,16-8-5-4-6-9-16)19(27)24-13-7-10-17(24)18(25)26/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4892293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).