(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H27NO4 — CID 98114397

IUPAC(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H]1C[C@H](NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)CC(C)(C)C1
InChIInChI=1S/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10-,11-,12-,13+,14-/m0/s1
InChIKeyGDYZQHMAUYZCAF-VZKILSJISA-N
MW309.41 g/mol
LogP2.20
Rot. Bonds3

About (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98114397) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98114397
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H]1C[C@H](NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)CC(C)(C)C1
InChIInChI=1S/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10-,11-,12-,13+,14-/m0/s1
InChIKeyGDYZQHMAUYZCAF-VZKILSJISA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98114397) is (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C[C@H]1C[C@H](NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)CC(C)(C)C1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GDYZQHMAUYZCAF-VZKILSJISA-N. The full InChI is InChI=1S/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10-,11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98114397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).