(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid

C14H21NO4 — CID 122115932

IUPAC(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CC2CCC1O2
InChIInChI=1S/C14H21NO4/c1-8-10(14(17)18)3-2-6-15(8)13(16)11-7-9-4-5-12(11)19-9/h8-12H,2-7H2,1H3,(H,17,18)/t8-,9?,10-,11?,12?/m1/s1
InChIKeyPECWGBBYMPEFCE-MCGWTFMCSA-N
MW267.32 g/mol
LogP1.27
Rot. Bonds2

About (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122115932) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID122115932
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CC2CCC1O2
InChIInChI=1S/C14H21NO4/c1-8-10(14(17)18)3-2-6-15(8)13(16)11-7-9-4-5-12(11)19-9/h8-12H,2-7H2,1H3,(H,17,18)/t8-,9?,10-,11?,12?/m1/s1
InChIKeyPECWGBBYMPEFCE-MCGWTFMCSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid (CID 122115932) is (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CC2CCC1O2.
What is the InChIKey of (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is PECWGBBYMPEFCE-MCGWTFMCSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8-10(14(17)18)3-2-6-15(8)13(16)11-7-9-4-5-12(11)19-9/h8-12H,2-7H2,1H3,(H,17,18)/t8-,9?,10-,11?,12?/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122115932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).