ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate

C19H31NO5 — CID 59146564

IUPACethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
SMILESC=CCOC(=O)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C19H31NO5/c1-6-10-24-19(22)20-16-11-14(18(21)23-9-4)12-17(13(16)5)25-15(7-2)8-3/h6,12-13,15-17H,1,7-11H2,2-5H3,(H,20,22)/t13-,16+,17-/m1/s1
InChIKeySTGTYFOYGLDFOK-XOKHGSTOSA-N
MW353.46 g/mol
LogP3.37
Rot. Bonds9

About ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate (PubChem CID 59146564) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
PubChem CID59146564
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Nameethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
SMILESC=CCOC(=O)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C19H31NO5/c1-6-10-24-19(22)20-16-11-14(18(21)23-9-4)12-17(13(16)5)25-15(7-2)8-3/h6,12-13,15-17H,1,7-11H2,2-5H3,(H,20,22)/t13-,16+,17-/m1/s1
InChIKeySTGTYFOYGLDFOK-XOKHGSTOSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate (CID 59146564) is ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate is C=CCOC(=O)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C.
What is the InChIKey of ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
The InChIKey is STGTYFOYGLDFOK-XOKHGSTOSA-N. The full InChI is InChI=1S/C19H31NO5/c1-6-10-24-19(22)20-16-11-14(18(21)23-9-4)12-17(13(16)5)25-15(7-2)8-3/h6,12-13,15-17H,1,7-11H2,2-5H3,(H,20,22)/t13-,16+,17-/m1/s1.
What are the key properties of ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 59146564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).