(3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid

C17H23NO4 — CID 93478640

IUPAC(3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(15(19)20)9-10-14(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyCALATTICCPJTQS-ZIAGYGMSSA-N
MW305.37 g/mol
LogP3.46
Rot. Bonds2

About (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid

(3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid (PubChem CID 93478640) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid
PubChem CID93478640
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(15(19)20)9-10-14(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyCALATTICCPJTQS-ZIAGYGMSSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid (CID 93478640) is (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CC[C@@H]1c1ccccc1.
What is the InChIKey of (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid?
The InChIKey is CALATTICCPJTQS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(15(19)20)9-10-14(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1.
What are the key properties of (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid?
(3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 93478640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).