[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate

C13H17NO4 — CID 88874518

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ONC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H17NO4/c1-9-5-7-10(8-6-9)11(15)18-14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16)
InChIKeyYRTLDBKGSRFCND-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.59
Rot. Bonds1

About [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate

[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate (PubChem CID 88874518) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
PubChem CID88874518
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ONC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H17NO4/c1-9-5-7-10(8-6-9)11(15)18-14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16)
InChIKeyYRTLDBKGSRFCND-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
tert-butyl N-[(Z)-1-(4-methylphenyl)propylideneamino]carbamate
CID 9074587
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 116836430
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate (CID 88874518) is [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate is Cc1ccc(C(=O)ONC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate?
The InChIKey is YRTLDBKGSRFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-7-10(8-6-9)11(15)18-14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate?
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate is sourced from PubChem (CID 88874518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).