methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate

C16H31NO4 — CID 15816910

IUPACmethyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate
SMILESCCOC(CNC1CCC(CCC(=O)OC)CC1)OCC
InChIInChI=1S/C16H31NO4/c1-4-20-16(21-5-2)12-17-14-9-6-13(7-10-14)8-11-15(18)19-3/h13-14,16-17H,4-12H2,1-3H3
InChIKeyATNAXRIXCPRFEI-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.49
Rot. Bonds10

About methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate

methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate (PubChem CID 15816910) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate
PubChem CID15816910
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namemethyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate
SMILESCCOC(CNC1CCC(CCC(=O)OC)CC1)OCC
InChIInChI=1S/C16H31NO4/c1-4-20-16(21-5-2)12-17-14-9-6-13(7-10-14)8-11-15(18)19-3/h13-14,16-17H,4-12H2,1-3H3
InChIKeyATNAXRIXCPRFEI-UHFFFAOYSA-N
XLogP2.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine
CID 113414407
2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
CID 67719383
N-(2,2-diethoxyethyl)-4-methylcycloheptan-1-amine
CID 79547423
methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate
CID 18943669
methyl 4-[(4-propylcycloheptyl)amino]butanoate
CID 65091252
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 4-(2,2-diethoxyethylsulfamoyl)butanoate
CID 79547273
methyl 2-acetamido-3-[(4-propylcyclohexyl)amino]propanoate
CID 103245661
1-cyclopropyl-4-ethoxyhexan-3-one
CID 116707506
methyl 3-cyclohex-3-en-1-ylpropanoate
CID 12772855
methyl 3-(2-cyclopropylethoxy)propanoate
CID 106199265
methyl 3-[(3S,6R)-6-methylpiperidin-3-yl]propanoate
CID 155820793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate (CID 15816910) is methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate is CCOC(CNC1CCC(CCC(=O)OC)CC1)OCC.
What is the InChIKey of methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate?
The InChIKey is ATNAXRIXCPRFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-4-20-16(21-5-2)12-17-14-9-6-13(7-10-14)8-11-15(18)19-3/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate?
methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate has a molecular weight of 301.43 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate is sourced from PubChem (CID 15816910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).