ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C17H25NO4 — CID 139721385

IUPACethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H25NO4/c1-6-21-15(19)14-8-7-13(11-12(14)2)9-10-18-16(20)22-17(3,4)5/h7-8,11H,6,9-10H2,1-5H3,(H,18,20)
InChIKeyNTACHFIQIKBCPG-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 139721385) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID139721385
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H25NO4/c1-6-21-15(19)14-8-7-13(11-12(14)2)9-10-18-16(20)22-17(3,4)5/h7-8,11H,6,9-10H2,1-5H3,(H,18,20)
InChIKeyNTACHFIQIKBCPG-UHFFFAOYSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
ethyl N-[2-(3,4-dimethylphenyl)ethyl]carbamate
CID 110787279
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 139721385) is ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is CCOC(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is NTACHFIQIKBCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-21-15(19)14-8-7-13(11-12(14)2)9-10-18-16(20)22-17(3,4)5/h7-8,11H,6,9-10H2,1-5H3,(H,18,20).
What are the key properties of ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 307.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 139721385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).