methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate

C17H19NO4 — CID 172528833

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc2ccccc12
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18-12-9-11-7-5-6-8-13(11)14(10-12)15(19)21-4/h5-10H,1-4H3,(H,18,20)
InChIKeyWMCSHSRKNPLVHC-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.97
Rot. Bonds2

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate (PubChem CID 172528833) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
PubChem CID172528833
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc2ccccc12
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18-12-9-11-7-5-6-8-13(11)14(10-12)15(19)21-4/h5-10H,1-4H3,(H,18,20)
InChIKeyWMCSHSRKNPLVHC-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]prop-2-enoate
CID 141241672
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
CID 159759643
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 56973175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate (CID 172528833) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate is COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2ccccc12.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate?
The InChIKey is WMCSHSRKNPLVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18-12-9-11-7-5-6-8-13(11)14(10-12)15(19)21-4/h5-10H,1-4H3,(H,18,20).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate is sourced from PubChem (CID 172528833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).