[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate

C16H24N2O4 — CID 174448482

IUPAC[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccc(NC(=O)OC(C)(C)C)c1CN
InChIInChI=1S/C16H24N2O4/c1-10(2)14(19)21-13-8-6-7-12(11(13)9-17)18-15(20)22-16(3,4)5/h6-8,10H,9,17H2,1-5H3,(H,18,20)
InChIKeyUZCWYINLGHZZPC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.05
Rot. Bonds4

About [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate

[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate (PubChem CID 174448482) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
PubChem CID174448482
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccc(NC(=O)OC(C)(C)C)c1CN
InChIInChI=1S/C16H24N2O4/c1-10(2)14(19)21-13-8-6-7-12(11(13)9-17)18-15(20)22-16(3,4)5/h6-8,10H,9,17H2,1-5H3,(H,18,20)
InChIKeyUZCWYINLGHZZPC-UHFFFAOYSA-N
XLogP3.05
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 89312277
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[2-(1-aminopropan-2-yl)phenyl]carbamate
CID 84707260
tert-butyl N-(2-iodo-3-methoxyphenyl)carbamate
CID 10760197
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
The IUPAC name of [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate (CID 174448482) is [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cccc(NC(=O)OC(C)(C)C)c1CN.
What is the InChIKey of [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
The InChIKey is UZCWYINLGHZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10(2)14(19)21-13-8-6-7-12(11(13)9-17)18-15(20)22-16(3,4)5/h6-8,10H,9,17H2,1-5H3,(H,18,20).
What are the key properties of [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate has a molecular weight of 308.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate is sourced from PubChem (CID 174448482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).