ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

C16H28N2O4 — CID 25110712

IUPACethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N[11C](C)=O)[C@@H](N)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)/t13-,14+,15+/m0/s1/i10-1
InChIKeyVSZGPKBBMSAYNT-OLQDSRGESA-N
MW311.41 g/mol
LogP1.29
Rot. Bonds7

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

ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 25110712) has the molecular formula C16H28N2O4 and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID25110712
Molecular FormulaC16H28N2O4
Molecular Weight311.41 g/mol
Exact Mass311.22
IUPAC Nameethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N[11C](C)=O)[C@@H](N)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)/t13-,14+,15+/m0/s1/i10-1
InChIKeyVSZGPKBBMSAYNT-OLQDSRGESA-N
XLogP1.29
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 25110712) is ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N[11C](C)=O)[C@@H](N)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is VSZGPKBBMSAYNT-OLQDSRGESA-N. 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)/t13-,14+,15+/m0/s1/i10-1.
What are the key properties of ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 25110712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).