ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate

C16H29NO4 — CID 104576109

IUPACethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO4/c1-5-21-15(20)13(17-10-18)14(19)11-6-8-12(9-7-11)16(2,3)4/h10-14,19H,5-9H2,1-4H3,(H,17,18)
InChIKeyYEOAINACPVNWTO-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.88
Rot. Bonds6

About ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate

ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate (PubChem CID 104576109) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
PubChem CID104576109
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO4/c1-5-21-15(20)13(17-10-18)14(19)11-6-8-12(9-7-11)16(2,3)4/h10-14,19H,5-9H2,1-4H3,(H,17,18)
InChIKeyYEOAINACPVNWTO-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate (CID 104576109) is ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate is CCOC(=O)C(NC=O)C(O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate?
The InChIKey is YEOAINACPVNWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-21-15(20)13(17-10-18)14(19)11-6-8-12(9-7-11)16(2,3)4/h10-14,19H,5-9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate?
ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate has a molecular weight of 299.41 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 104576109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).