tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

C25H32Cl2N2O6 — CID 159792290

IUPACtert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1Cl.CC(C)(C)OC(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H16ClNO4.C12H16ClNO2/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14;1-12(2,3)16-11(15)8-4-5-9(7-14)10(13)6-8/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17);4-6H,7,14H2,1-3H3
InChIKeyNISHBOZPPOVXQC-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.82
Rot. Bonds5

About tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 159792290) has the molecular formula C25H32Cl2N2O6 and a molecular weight of 527.45 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
PubChem CID159792290
Molecular FormulaC25H32Cl2N2O6
Molecular Weight527.45 g/mol
Exact Mass526.16
IUPAC Nametert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1Cl.CC(C)(C)OC(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H16ClNO4.C12H16ClNO2/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14;1-12(2,3)16-11(15)8-4-5-9(7-14)10(13)6-8/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17);4-6H,7,14H2,1-3H3
InChIKeyNISHBOZPPOVXQC-UHFFFAOYSA-N
XLogP5.82
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The IUPAC name of tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 159792290) is tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1Cl.CC(C)(C)OC(=O)c1ccc(CN)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The InChIKey is NISHBOZPPOVXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4.C12H16ClNO2/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14;1-12(2,3)16-11(15)8-4-5-9(7-14)10(13)6-8/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17);4-6H,7,14H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 527.45 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 159792290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).