ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate

C17H29NO4 — CID 154723013

IUPACethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)C(C)C1
InChIInChI=1S/C17H29NO4/c1-6-14(7-2)22-15-10-13(17(20)21-8-3)9-11(4)16(15)18-12(5)19/h10-11,14-16H,6-9H2,1-5H3,(H,18,19)/t11?,15-,16-/m1/s1
InChIKeyROOARWMWMBVUPG-HJWAUIETSA-N
MW311.42 g/mol
LogP2.59
Rot. Bonds7

About ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 154723013) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID154723013
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)C(C)C1
InChIInChI=1S/C17H29NO4/c1-6-14(7-2)22-15-10-13(17(20)21-8-3)9-11(4)16(15)18-12(5)19/h10-11,14-16H,6-9H2,1-5H3,(H,18,19)/t11?,15-,16-/m1/s1
InChIKeyROOARWMWMBVUPG-HJWAUIETSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate with MolForge

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Related Compounds

Oseltamivir
CID 65028
Ro 64-0802
CID 449381
(3R,4R,5S)-4-acetamido-5-amino-3-[(1S)-1-ethyloctoxy]cyclohexene-1-carboxylic acid
CID 493860
(3R,4R,5S)-4-Acetylamino-5-amino-3-((S)-3-cyclohexyl-1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid
CID 5464655
(3R,4R,5S)-5-amino-4-acetamido-3-propoxycyclohex-1-ene-1-carboxylic acid
CID 480258
4-Acetylamino-5-amino-3-pentyloxy-cyclohex-1-enecarboxylic acid
CID 493852
(3R,4R,5S)-5-amino-4-acetamido-3-ethoxycyclohex-1-ene-1-carboxylic acid
CID 480257
(3R,4R,5S)-5-amino-3-butoxy-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 480259
(3R,4R,5S)-5-amino-4-acetamido-3-(2-methylpropoxy)cyclohex-1-ene-1-carboxylic acid
CID 480260
(3R,4R,5S)-5-amino-3-[(2R)-butan-2-yloxy]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 480261
(3R,4R,5S)-5-amino-3-[(2S)-butan-2-yloxy]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 480300
4-Acetylamino-5-amino-3-hexyloxy-cyclohex-1-enecarboxylic acid
CID 493853

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 154723013) is ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)C(C)C1.
What is the InChIKey of ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is ROOARWMWMBVUPG-HJWAUIETSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-14(7-2)22-15-10-13(17(20)21-8-3)9-11(4)16(15)18-12(5)19/h10-11,14-16H,6-9H2,1-5H3,(H,18,19)/t11?,15-,16-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 154723013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).