2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid

C22H30N2O5 — CID 58728708

IUPAC2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
SMILESCC(C)Oc1cccc(C2(C(C#N)C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H30N2O5/c1-15(2)28-17-8-6-7-16(13-17)22(18(14-23)19(25)26)9-11-24(12-10-22)20(27)29-21(3,4)5/h6-8,13,15,18H,9-12H2,1-5H3,(H,25,26)
InChIKeyAFTMDTCITGUSDF-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.97
Rot. Bonds5

About 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid

2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid (PubChem CID 58728708) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
PubChem CID58728708
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
SMILESCC(C)Oc1cccc(C2(C(C#N)C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H30N2O5/c1-15(2)28-17-8-6-7-16(13-17)22(18(14-23)19(25)26)9-11-24(12-10-22)20(27)29-21(3,4)5/h6-8,13,15,18H,9-12H2,1-5H3,(H,25,26)
InChIKeyAFTMDTCITGUSDF-UHFFFAOYSA-N
XLogP3.97
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 87665341
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate
CID 71559736
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 4-(1-cyano-2-oxopropyl)-4-methylpiperidine-1-carboxylate
CID 118447523
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate
CID 10546686
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid (CID 58728708) is 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid is CC(C)Oc1cccc(C2(C(C#N)C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid?
The InChIKey is AFTMDTCITGUSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(2)28-17-8-6-7-16(13-17)22(18(14-23)19(25)26)9-11-24(12-10-22)20(27)29-21(3,4)5/h6-8,13,15,18H,9-12H2,1-5H3,(H,25,26).
What are the key properties of 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid?
2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid has a molecular weight of 402.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 58728708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).