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

C17H25NO4 — CID 139368736

IUPACmethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(10-11-18-16(20)22-17(2,3)4)13-6-8-14(9-7-13)15(19)21-5/h6-9,12H,10-11H2,1-5H3,(H,18,20)
InChIKeyLEGFSDCQCCXSCF-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.49
Rot. Bonds5

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

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate (PubChem CID 139368736) 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]butan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
PubChem CID139368736
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(10-11-18-16(20)22-17(2,3)4)13-6-8-14(9-7-13)15(19)21-5/h6-9,12H,10-11H2,1-5H3,(H,18,20)
InChIKeyLEGFSDCQCCXSCF-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[2-[4-(2-methoxyethyl)phenyl]propyl]carbamate
CID 174316953
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate (CID 139368736) is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate is COC(=O)c1ccc(C(C)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate?
The InChIKey is LEGFSDCQCCXSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(10-11-18-16(20)22-17(2,3)4)13-6-8-14(9-7-13)15(19)21-5/h6-9,12H,10-11H2,1-5H3,(H,18,20).
What are the key properties of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate?
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate has a molecular weight of 307.39 g/mol, XLogP of 3.49, 5 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]butan-2-yl]benzoate is sourced from PubChem (CID 139368736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).