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

C17H29NO4 — CID 58150807

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (3R,4R,5R)-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@H](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-HFBAOOFYSA-N
MW311.42 g/mol
LogP2.59
Rot. Bonds7

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

Ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 58150807) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound NameEthyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID58150807
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameethyl (3R,4R,5R)-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@H](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-HFBAOOFYSA-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

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Frequently Asked Questions

What is the IUPAC name of Ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of Ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 58150807) is ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for Ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for Ethyl (3R,4R,5R)-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@H](C)C1.
What is the InChIKey of Ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is ROOARWMWMBVUPG-HFBAOOFYSA-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,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
Ethyl (3R,4R,5R)-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,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 58150807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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