methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate

C16H24N2O4 — CID 107240144

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
SMILESCCC(Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H24N2O4/c1-6-11(14(19)21-5)17-12-9-7-8-10-13(12)18-15(20)22-16(2,3)4/h7-11,17H,6H2,1-5H3,(H,18,20)
InChIKeyWMUFCYKHBHQASG-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.40
Rot. Bonds5

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

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate (PubChem CID 107240144) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
PubChem CID107240144
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
SMILESCCC(Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H24N2O4/c1-6-11(14(19)21-5)17-12-9-7-8-10-13(12)18-15(20)22-16(2,3)4/h7-11,17H,6H2,1-5H3,(H,18,20)
InChIKeyWMUFCYKHBHQASG-UHFFFAOYSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-tert-butylanilino)butanoate
CID 113292387
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
methyl 2-(2-ethylsulfonylanilino)butanoate
CID 115352923
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-[2-(1-aminopropan-2-yl)phenyl]carbamate
CID 84707260
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate (CID 107240144) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate is CCC(Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate?
The InChIKey is WMUFCYKHBHQASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-6-11(14(19)21-5)17-12-9-7-8-10-13(12)18-15(20)22-16(2,3)4/h7-11,17H,6H2,1-5H3,(H,18,20).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate has a molecular weight of 308.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate is sourced from PubChem (CID 107240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).