(3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C12H22N2O3 — CID 68822455

IUPAC(3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N
InChIInChI=1S/C12H22N2O3/c1-3-8(4-2)17-10-6-7(12(15)16)5-9(13)11(10)14/h6,8-11H,3-5,13-14H2,1-2H3,(H,15,16)/t9-,10+,11+/m0/s1
InChIKeyRNQDCSINGDYZIY-HBNTYKKESA-N
MW242.32 g/mol
LogP0.63
Rot. Bonds5

About (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 68822455) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID68822455
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N
InChIInChI=1S/C12H22N2O3/c1-3-8(4-2)17-10-6-7(12(15)16)5-9(13)11(10)14/h6,8-11H,3-5,13-14H2,1-2H3,(H,15,16)/t9-,10+,11+/m0/s1
InChIKeyRNQDCSINGDYZIY-HBNTYKKESA-N
XLogP0.63
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 68822455) is (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N.
What is the InChIKey of (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is RNQDCSINGDYZIY-HBNTYKKESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-8(4-2)17-10-6-7(12(15)16)5-9(13)11(10)14/h6,8-11H,3-5,13-14H2,1-2H3,(H,15,16)/t9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 68822455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).