[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium

C16H29N2O4+ — CID 24848267

IUPAC[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1
InChIInChI=1S/C16H28N2O4/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)/p+1/t13-,14+,15+/m0/s1
InChIKeyVSZGPKBBMSAYNT-RRFJBIMHSA-O
MW313.42 g/mol
LogP0.57
Rot. Bonds7

About [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium

[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium (PubChem CID 24848267) has the molecular formula C16H29N2O4+ and a molecular weight of 313.42 g/mol. Its IUPAC name is [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium.

Molecular Properties

Compound Name[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium
PubChem CID24848267
Molecular FormulaC16H29N2O4+
Molecular Weight313.42 g/mol
Exact Mass313.21
IUPAC Name[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1
InChIInChI=1S/C16H28N2O4/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)/p+1/t13-,14+,15+/m0/s1
InChIKeyVSZGPKBBMSAYNT-RRFJBIMHSA-O
XLogP0.57
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium?
The IUPAC name of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium (CID 24848267) is [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium.
What is the SMILES notation for [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium?
The canonical SMILES for [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1.
What is the InChIKey of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium?
The InChIKey is VSZGPKBBMSAYNT-RRFJBIMHSA-O. The full InChI is InChI=1S/C16H28N2O4/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)/p+1/t13-,14+,15+/m0/s1.
What are the key properties of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium?
[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium has a molecular weight of 313.42 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium is sourced from PubChem (CID 24848267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).