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

C12H19NO4 — CID 50903587

IUPAC(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C12H19NO4/c1-6(2)5-13-11(14)9-7-3-4-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-,10-/m1/s1
InChIKeyNAPCTIWPSWPDPD-ZYUZMQFOSA-N
MW241.29 g/mol
LogP0.64
Rot. Bonds4

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

(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 50903587) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID50903587
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C12H19NO4/c1-6(2)5-13-11(14)9-7-3-4-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-,10-/m1/s1
InChIKeyNAPCTIWPSWPDPD-ZYUZMQFOSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50930146
3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 89326094
3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036716
3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68665272
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 56596978
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68666196
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 50903587) is (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NAPCTIWPSWPDPD-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6(2)5-13-11(14)9-7-3-4-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-,10-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 50903587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).