ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate

C18H30N2O5 — CID 146156596

IUPACethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(NC(C)=O)C1
InChIInChI=1S/C18H30N2O5/c1-6-14(7-2)25-16-10-13(18(23)24-8-3)9-15(19-11(4)21)17(16)20-12(5)22/h10,14-17H,6-9H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyIWASCEKXRLUKKH-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.46
Rot. Bonds8

About ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 146156596) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID146156596
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nameethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(NC(C)=O)C1
InChIInChI=1S/C18H30N2O5/c1-6-14(7-2)25-16-10-13(18(23)24-8-3)9-15(19-11(4)21)17(16)20-12(5)22/h10,14-17H,6-9H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyIWASCEKXRLUKKH-UHFFFAOYSA-N
XLogP1.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 46201074
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 77494181
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 87183061

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 146156596) is ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(NC(C)=O)C1.
What is the InChIKey of ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is IWASCEKXRLUKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-6-14(7-2)25-16-10-13(18(23)24-8-3)9-15(19-11(4)21)17(16)20-12(5)22/h10,14-17H,6-9H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 146156596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).