ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate

C20H31NO4 — CID 141289957

IUPACethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-6-8-17(18(22)24-7-2)16-11-9-15(10-12-16)13-14-21-19(23)25-20(3,4)5/h9-12,17H,6-8,13-14H2,1-5H3,(H,21,23)
InChIKeyQEOWEIFQQGLTOR-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.20
Rot. Bonds8

About ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate

ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate (PubChem CID 141289957) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
PubChem CID141289957
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-6-8-17(18(22)24-7-2)16-11-9-15(10-12-16)13-14-21-19(23)25-20(3,4)5/h9-12,17H,6-8,13-14H2,1-5H3,(H,21,23)
InChIKeyQEOWEIFQQGLTOR-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate
CID 91312842
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
CID 163196886
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate?
The IUPAC name of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate (CID 141289957) is ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate?
The canonical SMILES for ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate is CCCC(C(=O)OCC)c1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate?
The InChIKey is QEOWEIFQQGLTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-8-17(18(22)24-7-2)16-11-9-15(10-12-16)13-14-21-19(23)25-20(3,4)5/h9-12,17H,6-8,13-14H2,1-5H3,(H,21,23).
What are the key properties of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate?
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate has a molecular weight of 349.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate is sourced from PubChem (CID 141289957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).