ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

C16H29ClN2O4 — CID 163202620

IUPACethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](N)C1.Cl
InChIInChI=1S/C16H28N2O4.ClH/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H/t13-,14+,15-;/m1./s1
InChIKeyOHEGLAHLLCJYPX-USAYTKQKSA-N
MW348.87 g/mol
LogP1.71
Rot. Bonds7

About ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride (PubChem CID 163202620) has the molecular formula C16H29ClN2O4 and a molecular weight of 348.87 g/mol. Its IUPAC name is ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
PubChem CID163202620
Molecular FormulaC16H29ClN2O4
Molecular Weight348.87 g/mol
Exact Mass348.18
IUPAC Nameethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](N)C1.Cl
InChIInChI=1S/C16H28N2O4.ClH/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H/t13-,14+,15-;/m1./s1
InChIKeyOHEGLAHLLCJYPX-USAYTKQKSA-N
XLogP1.71
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride (CID 163202620) is ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride is CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](N)C1.Cl.
What is the InChIKey of ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
The InChIKey is OHEGLAHLLCJYPX-USAYTKQKSA-N. The full InChI is InChI=1S/C16H28N2O4.ClH/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H/t13-,14+,15-;/m1./s1.
What are the key properties of ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride is sourced from PubChem (CID 163202620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).