ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate

C13H23NO4 — CID 66205924

IUPACethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)C1CCCCCC1
InChIInChI=1S/C13H23NO4/c1-2-18-13(17)11(14-9-15)12(16)10-7-5-3-4-6-8-10/h9-12,16H,2-8H2,1H3,(H,14,15)
InChIKeyVCKLPZIKKNBQIJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.00
Rot. Bonds6

About ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate

ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate (PubChem CID 66205924) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
PubChem CID66205924
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)C1CCCCCC1
InChIInChI=1S/C13H23NO4/c1-2-18-13(17)11(14-9-15)12(16)10-7-5-3-4-6-8-10/h9-12,16H,2-8H2,1H3,(H,14,15)
InChIKeyVCKLPZIKKNBQIJ-UHFFFAOYSA-N
XLogP1.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate
CID 66204905
ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
CID 104576109
ethyl 2-cycloheptyl-2-formamidoacetate
CID 163197902
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
ethyl (3R)-3-[cyclohexyl(hydroxy)methyl]-2-hydroxypent-4-enoate
CID 23778511
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
N-[(1S)-1-cycloheptylethyl]formamide
CID 81392198
N-[cycloheptyl(hydroxy)methyl]formamide
CID 173391140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate?
The IUPAC name of ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate (CID 66205924) is ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate is CCOC(=O)C(NC=O)C(O)C1CCCCCC1.
What is the InChIKey of ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate?
The InChIKey is VCKLPZIKKNBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-18-13(17)11(14-9-15)12(16)10-7-5-3-4-6-8-10/h9-12,16H,2-8H2,1H3,(H,14,15).
What are the key properties of ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate?
ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate has a molecular weight of 257.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 66205924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).