(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H19NO4 — CID 50930146

IUPAC(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@H](C)NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10+/m0/s1
InChIKeyOSGGXGJLOQVKIU-SQXHDICFSA-N
MW241.29 g/mol
LogP0.78
Rot. Bonds4

About (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 50930146) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID50930146
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@H](C)NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10+/m0/s1
InChIKeyOSGGXGJLOQVKIU-SQXHDICFSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 50930146) is (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@H](C)NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OSGGXGJLOQVKIU-SQXHDICFSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 50930146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).