(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid

C13H19NO4 — CID 100640350

IUPAC(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H19NO4/c15-12(9-7-8-4-5-11(9)18-8)14-6-2-1-3-10(14)13(16)17/h8-11H,1-7H2,(H,16,17)/t8-,9-,10+,11-/m1/s1
InChIKeyQIJNFZAJCSIAKA-CHWFTXMASA-N
MW253.30 g/mol
LogP1.02
Rot. Bonds2

About (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid

(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid (PubChem CID 100640350) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid
PubChem CID100640350
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H19NO4/c15-12(9-7-8-4-5-11(9)18-8)14-6-2-1-3-10(14)13(16)17/h8-11H,1-7H2,(H,16,17)/t8-,9-,10+,11-/m1/s1
InChIKeyQIJNFZAJCSIAKA-CHWFTXMASA-N
XLogP1.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid
CID 122115932
(2R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124702341
1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
CID 64560111
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide
CID 124742100
[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 98886710
(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 110835674
(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid (CID 100640350) is (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is QIJNFZAJCSIAKA-CHWFTXMASA-N. The full InChI is InChI=1S/C13H19NO4/c15-12(9-7-8-4-5-11(9)18-8)14-6-2-1-3-10(14)13(16)17/h8-11H,1-7H2,(H,16,17)/t8-,9-,10+,11-/m1/s1.
What are the key properties of (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid?
(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 100640350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).