methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate

C18H22Cl3NO5 — CID 24867749

IUPACmethyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1cccc(OC)c1
InChIInChI=1S/C18H22Cl3NO5/c1-12(6-4-9-15(23)26-3)16(13-7-5-8-14(10-13)25-2)22-17(24)27-11-18(19,20)21/h4-8,10,12,16H,9,11H2,1-3H3,(H,22,24)/b6-4+/t12-,16+/m1/s1
InChIKeyAHCXDMAUANGLKK-QTYSSTRNSA-N
MW438.74 g/mol
LogP4.59
Rot. Bonds8

About methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate

methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate (PubChem CID 24867749) has the molecular formula C18H22Cl3NO5 and a molecular weight of 438.74 g/mol. Its IUPAC name is methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
PubChem CID24867749
Molecular FormulaC18H22Cl3NO5
Molecular Weight438.74 g/mol
Exact Mass437.06
IUPAC Namemethyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1cccc(OC)c1
InChIInChI=1S/C18H22Cl3NO5/c1-12(6-4-9-15(23)26-3)16(13-7-5-8-14(10-13)25-2)22-17(24)27-11-18(19,20)21/h4-8,10,12,16H,9,11H2,1-3H3,(H,22,24)/b6-4+/t12-,16+/m1/s1
InChIKeyAHCXDMAUANGLKK-QTYSSTRNSA-N
XLogP4.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
CID 101439601
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 81373790
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(2E,5E)-4-(3-methoxyphenyl)hepta-2,5-dienediamide
CID 170877403
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
(2S)-2-amino-N-[1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61179411

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
The IUPAC name of methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate (CID 24867749) is methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate.
What is the SMILES notation for methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
The canonical SMILES for methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate is COC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1cccc(OC)c1.
What is the InChIKey of methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
The InChIKey is AHCXDMAUANGLKK-QTYSSTRNSA-N. The full InChI is InChI=1S/C18H22Cl3NO5/c1-12(6-4-9-15(23)26-3)16(13-7-5-8-14(10-13)25-2)22-17(24)27-11-18(19,20)21/h4-8,10,12,16H,9,11H2,1-3H3,(H,22,24)/b6-4+/t12-,16+/m1/s1.
What are the key properties of methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate has a molecular weight of 438.74 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate is sourced from PubChem (CID 24867749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).