(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H20N2O4 — CID 71079834

IUPAC(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CCNCC1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H20N2O4/c16-12(15-7-3-5-14-6-4-7)10-8-1-2-9(19-8)11(10)13(17)18/h7-11,14H,1-6H2,(H,15,16)(H,17,18)/t8-,9+,10?,11?/m0/s1
InChIKeyFDSDIZCMXQGXHA-IZUQBHJASA-N
MW268.31 g/mol
LogP-0.27
Rot. Bonds3

About (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 71079834) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID71079834
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CCNCC1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H20N2O4/c16-12(15-7-3-5-14-6-4-7)10-8-1-2-9(19-8)11(10)13(17)18/h7-11,14H,1-6H2,(H,15,16)(H,17,18)/t8-,9+,10?,11?/m0/s1
InChIKeyFDSDIZCMXQGXHA-IZUQBHJASA-N
XLogP-0.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98119148
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98114397
(1R,2R,3S,4R)-3-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719039
(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351961
N-piperidin-4-ylbicyclo[4.1.0]heptane-7-carboxamide;hydrochloride
CID 119388101
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
(1R,2S,3S,4R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724586
N-piperidin-4-ylazetidine-3-carboxamide
CID 123647317
2,2-dimethyl-3-(piperidin-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64836565

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 71079834) is (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1CCNCC1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FDSDIZCMXQGXHA-IZUQBHJASA-N. The full InChI is InChI=1S/C13H20N2O4/c16-12(15-7-3-5-14-6-4-7)10-8-1-2-9(19-8)11(10)13(17)18/h7-11,14H,1-6H2,(H,15,16)(H,17,18)/t8-,9+,10?,11?/m0/s1.
What are the key properties of (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(piperidin-4-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 71079834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).