ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol

C16H29NO4 — CID 156890326

IUPACethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol
SMILESCCC(O)CC.CCOC(=O)C1=CC[C@H](NC(C)=O)CC1
InChIInChI=1S/C11H17NO3.C5H12O/c1-3-15-11(14)9-4-6-10(7-5-9)12-8(2)13;1-3-5(6)4-2/h4,10H,3,5-7H2,1-2H3,(H,12,13);5-6H,3-4H2,1-2H3/t10-;/m0./s1
InChIKeyPXLFUIOLBHUMOS-PPHPATTJSA-N
MW299.41 g/mol
LogP2.33
Rot. Bonds5

About ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol

ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol (PubChem CID 156890326) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol.

Molecular Properties

Compound Nameethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol
PubChem CID156890326
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol
SMILESCCC(O)CC.CCOC(=O)C1=CC[C@H](NC(C)=O)CC1
InChIInChI=1S/C11H17NO3.C5H12O/c1-3-15-11(14)9-4-6-10(7-5-9)12-8(2)13;1-3-5(6)4-2/h4,10H,3,5-7H2,1-2H3,(H,12,13);5-6H,3-4H2,1-2H3/t10-;/m0./s1
InChIKeyPXLFUIOLBHUMOS-PPHPATTJSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 77494181
ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate
CID 142518944
N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]acetamide
CID 164769247
ethyl 4-[methyl(trimethylsilyl)amino]cyclohexene-1-carboxylate
CID 67048937
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,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 130127330
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 10890909

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol?
The IUPAC name of ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol (CID 156890326) is ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol.
What is the SMILES notation for ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol?
The canonical SMILES for ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol is CCC(O)CC.CCOC(=O)C1=CC[C@H](NC(C)=O)CC1.
What is the InChIKey of ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol?
The InChIKey is PXLFUIOLBHUMOS-PPHPATTJSA-N. The full InChI is InChI=1S/C11H17NO3.C5H12O/c1-3-15-11(14)9-4-6-10(7-5-9)12-8(2)13;1-3-5(6)4-2/h4,10H,3,5-7H2,1-2H3,(H,12,13);5-6H,3-4H2,1-2H3/t10-;/m0./s1.
What are the key properties of ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol?
ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol has a molecular weight of 299.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol is sourced from PubChem (CID 156890326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).