methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate

C19H27NO5 — CID 101078147

IUPACmethyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@H](NC(=O)OC)[C@H](C)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-14(9-8-12-17(21)23-3)18(20-19(22)24-4)15(2)25-13-16-10-6-5-7-11-16/h5-11,14-15,18H,12-13H2,1-4H3,(H,20,22)/b9-8+/t14-,15-,18-/m0/s1
InChIKeyQJOAUEHWIAPCJP-QSDSHPDQSA-N
MW349.43 g/mol
LogP3.07
Rot. Bonds9

About methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate

methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate (PubChem CID 101078147) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
PubChem CID101078147
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@H](NC(=O)OC)[C@H](C)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-14(9-8-12-17(21)23-3)18(20-19(22)24-4)15(2)25-13-16-10-6-5-7-11-16/h5-11,14-15,18H,12-13H2,1-4H3,(H,20,22)/b9-8+/t14-,15-,18-/m0/s1
InChIKeyQJOAUEHWIAPCJP-QSDSHPDQSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (E,5S,6R)-6-methoxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 15701071
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate
CID 177424086
methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
CID 11088505
methyl N-[(E)-5-phenylpent-3-en-2-yl]carbamate
CID 101141877
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867750

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate?
The IUPAC name of methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate (CID 101078147) is methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate.
What is the SMILES notation for methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate?
The canonical SMILES for methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate is COC(=O)C/C=C/[C@H](C)[C@H](NC(=O)OC)[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate?
The InChIKey is QJOAUEHWIAPCJP-QSDSHPDQSA-N. The full InChI is InChI=1S/C19H27NO5/c1-14(9-8-12-17(21)23-3)18(20-19(22)24-4)15(2)25-13-16-10-6-5-7-11-16/h5-11,14-15,18H,12-13H2,1-4H3,(H,20,22)/b9-8+/t14-,15-,18-/m0/s1.
What are the key properties of methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate?
methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate is sourced from PubChem (CID 101078147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).