ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate

C16H27NO4 — CID 77494181

IUPACethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)CC1
InChIInChI=1S/C16H27NO4/c1-5-13(6-2)21-15-10-12(16(19)20-7-3)8-9-14(15)17-11(4)18/h10,13-15H,5-9H2,1-4H3,(H,17,18)
InChIKeyGUOAANXSHGGQMF-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.35
Rot. Bonds7

About ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 77494181) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID77494181
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nameethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)CC1
InChIInChI=1S/C16H27NO4/c1-5-13(6-2)21-15-10-12(16(19)20-7-3)8-9-14(15)17-11(4)18/h10,13-15H,5-9H2,1-4H3,(H,17,18)
InChIKeyGUOAANXSHGGQMF-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 10890909
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
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 (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 46201074
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 77494181) is ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)CC1.
What is the InChIKey of ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is GUOAANXSHGGQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-13(6-2)21-15-10-12(16(19)20-7-3)8-9-14(15)17-11(4)18/h10,13-15H,5-9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 77494181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).