tert-butyl 4-[amino(benzoyloxy)methyl]benzoate

C19H21NO4 — CID 66966812

IUPACtert-butyl 4-[amino(benzoyloxy)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(N)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)24-18(22)15-11-9-13(10-12-15)16(20)23-17(21)14-7-5-4-6-8-14/h4-12,16H,20H2,1-3H3
InChIKeyBKVMMOCNSWVXPD-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 4-[amino(benzoyloxy)methyl]benzoate

tert-butyl 4-[amino(benzoyloxy)methyl]benzoate (PubChem CID 66966812) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 4-[amino(benzoyloxy)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[amino(benzoyloxy)methyl]benzoate
PubChem CID66966812
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nametert-butyl 4-[amino(benzoyloxy)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(N)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)24-18(22)15-11-9-13(10-12-15)16(20)23-17(21)14-7-5-4-6-8-14/h4-12,16H,20H2,1-3H3
InChIKeyBKVMMOCNSWVXPD-UHFFFAOYSA-N
XLogP3.46
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 162139404
CID 162139404
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate
CID 156803551
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino(benzoyloxy)methyl]benzoate?
The IUPAC name of tert-butyl 4-[amino(benzoyloxy)methyl]benzoate (CID 66966812) is tert-butyl 4-[amino(benzoyloxy)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[amino(benzoyloxy)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[amino(benzoyloxy)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(N)OC(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[amino(benzoyloxy)methyl]benzoate?
The InChIKey is BKVMMOCNSWVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)24-18(22)15-11-9-13(10-12-15)16(20)23-17(21)14-7-5-4-6-8-14/h4-12,16H,20H2,1-3H3.
What are the key properties of tert-butyl 4-[amino(benzoyloxy)methyl]benzoate?
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino(benzoyloxy)methyl]benzoate is sourced from PubChem (CID 66966812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).