ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate

C19H29NO4 — CID 14003425

IUPACethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
SMILESCCOC(=O)CCCCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO4/c1-5-23-17(21)14-10-9-13-16(15-11-7-6-8-12-15)20-18(22)24-19(2,3)4/h6-8,11-12,16H,5,9-10,13-14H2,1-4H3,(H,20,22)
InChIKeyCFGAIAOFWDYTAN-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.38
Rot. Bonds8

About ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate

ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate (PubChem CID 14003425) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
PubChem CID14003425
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
SMILESCCOC(=O)CCCCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO4/c1-5-23-17(21)14-10-9-13-16(15-11-7-6-8-12-15)20-18(22)24-19(2,3)4/h6-8,11-12,16H,5,9-10,13-14H2,1-4H3,(H,20,22)
InChIKeyCFGAIAOFWDYTAN-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate
CID 176531261
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-(4-azido-1-phenylbutyl)carbamate
CID 86590308
tert-butyl N-[3-(pentylamino)-1-phenylpropyl]carbamate
CID 107256600
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
The IUPAC name of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate (CID 14003425) is ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate.
What is the SMILES notation for ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
The canonical SMILES for ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate is CCOC(=O)CCCCC(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
The InChIKey is CFGAIAOFWDYTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-23-17(21)14-10-9-13-16(15-11-7-6-8-12-15)20-18(22)24-19(2,3)4/h6-8,11-12,16H,5,9-10,13-14H2,1-4H3,(H,20,22).
What are the key properties of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate has a molecular weight of 335.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate is sourced from PubChem (CID 14003425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).