methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate

C17H25NO4 — CID 122389859

IUPACmethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(18-16(20)22-17(2,3)4)6-7-13-8-10-14(11-9-13)15(19)21-5/h8-12H,6-7H2,1-5H3,(H,18,20)
InChIKeyIQTMYKHZJJACQS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.32
Rot. Bonds5

About methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate (PubChem CID 122389859) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
PubChem CID122389859
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(18-16(20)22-17(2,3)4)6-7-13-8-10-14(11-9-13)15(19)21-5/h8-12H,6-7H2,1-5H3,(H,18,20)
InChIKeyIQTMYKHZJJACQS-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium
CID 123726282
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
CID 166872211
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
CID 20674580
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
The IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate (CID 122389859) is methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
The canonical SMILES for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate is COC(=O)c1ccc(CCC(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
The InChIKey is IQTMYKHZJJACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(18-16(20)22-17(2,3)4)6-7-13-8-10-14(11-9-13)15(19)21-5/h8-12H,6-7H2,1-5H3,(H,18,20).
What are the key properties of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate has a molecular weight of 307.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate is sourced from PubChem (CID 122389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).