(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid

C17H23NO4 — CID 17040091

IUPAC(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyUHRXHCZPUWORFZ-KBPBESRZSA-N
MW305.37 g/mol
LogP3.11
Rot. Bonds2

About (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid

(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid (PubChem CID 17040091) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
PubChem CID17040091
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyUHRXHCZPUWORFZ-KBPBESRZSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

5-Morpholin-4-yl-5-oxo-3-phenylpentanoic acid
CID 2812803
methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
CID 10377864
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 10802241
2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
(3S,4S)-methyl 4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate
CID 10666153
methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
CID 10710016
methyl (3S,4S)-4-(4-ethynylphenyl)-1-methylpiperidine-3-carboxylate
CID 10801143
Methyl 2-(4-hydroxy-1,2,5-trimethylpiperidin-4-yl)-2-phenylacetate
CID 551073
methyl 3,4-cis-N-methyl-4-phenylpiperidine-3-carboxylate
CID 42145
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-(3-phenylbutanoyl)piperidine-3-carboxylate
CID 2914344

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid (CID 17040091) is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
The InChIKey is UHRXHCZPUWORFZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 17040091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).