methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate

C17H25NO4 — CID 155189601

IUPACmethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-14-10-8-13(9-11-14)6-5-7-15(19)21-4/h8-11H,5-7,12H2,1-4H3,(H,18,20)
InChIKeyXDWPTWJQYSNPBP-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate

methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate (PubChem CID 155189601) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
PubChem CID155189601
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-14-10-8-13(9-11-14)6-5-7-15(19)21-4/h8-11H,5-7,12H2,1-4H3,(H,18,20)
InChIKeyXDWPTWJQYSNPBP-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
CID 59988344
dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
CID 82581311
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 135022691
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate (CID 155189601) is methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate is COC(=O)CCCc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate?
The InChIKey is XDWPTWJQYSNPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-14-10-8-13(9-11-14)6-5-7-15(19)21-4/h8-11H,5-7,12H2,1-4H3,(H,18,20).
What are the key properties of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate?
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate has a molecular weight of 307.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate is sourced from PubChem (CID 155189601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).