ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate

C22H35NO5 — CID 164593056

IUPACethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
SMILESCCOC(=O)CCCCCCOc1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H35NO5/c1-6-26-20(24)14-9-7-8-10-15-27-19-13-11-12-18(16-19)17(2)23-21(25)28-22(3,4)5/h11-13,16-17H,6-10,14-15H2,1-5H3,(H,23,25)/t17-/m1/s1
InChIKeyZYFHNOOZVXEKHN-QGZVFWFLSA-N
MW393.52 g/mol
LogP5.16
Rot. Bonds11

About ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate

ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate (PubChem CID 164593056) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
PubChem CID164593056
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nameethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
SMILESCCOC(=O)CCCCCCOc1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H35NO5/c1-6-26-20(24)14-9-7-8-10-15-27-19-13-11-12-18(16-19)17(2)23-21(25)28-22(3,4)5/h11-13,16-17H,6-10,14-15H2,1-5H3,(H,23,25)/t17-/m1/s1
InChIKeyZYFHNOOZVXEKHN-QGZVFWFLSA-N
XLogP5.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate with MolForge

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Related Compounds

ethyl 4-[4-chloro-2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]anilino]butanoate
CID 69353407
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 155749556
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate
CID 71093231

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate?
The IUPAC name of ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate (CID 164593056) is ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate.
What is the SMILES notation for ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate?
The canonical SMILES for ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate is CCOC(=O)CCCCCCOc1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate?
The InChIKey is ZYFHNOOZVXEKHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35NO5/c1-6-26-20(24)14-9-7-8-10-15-27-19-13-11-12-18(16-19)17(2)23-21(25)28-22(3,4)5/h11-13,16-17H,6-10,14-15H2,1-5H3,(H,23,25)/t17-/m1/s1.
What are the key properties of ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate?
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate has a molecular weight of 393.52 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate is sourced from PubChem (CID 164593056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).