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

C18H31NO3 — CID 90367055

IUPACethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
SMILESC=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C18H31NO3/c1-6-10-19-16-11-14(18(20)21-9-4)12-17(13(16)5)22-15(7-2)8-3/h6,12-13,15-17,19H,1,7-11H2,2-5H3/t13-,16+,17-/m1/s1
InChIKeyZINCTWDONYOMBO-XOKHGSTOSA-N
MW309.45 g/mol
LogP3.23
Rot. Bonds9

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

ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate (PubChem CID 90367055) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
PubChem CID90367055
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
SMILESC=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C18H31NO3/c1-6-10-19-16-11-14(18(20)21-9-4)12-17(13(16)5)22-15(7-2)8-3/h6,12-13,15-17,19H,1,7-11H2,2-5H3/t13-,16+,17-/m1/s1
InChIKeyZINCTWDONYOMBO-XOKHGSTOSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-enylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate (CID 90367055) is ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate is C=CCN[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-enylamino)cyclohexene-1-carboxylate?
The InChIKey is ZINCTWDONYOMBO-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-10-19-16-11-14(18(20)21-9-4)12-17(13(16)5)22-15(7-2)8-3/h6,12-13,15-17,19H,1,7-11H2,2-5H3/t13-,16+,17-/m1/s1.
What are the key properties of ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-enylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 90367055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).