methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C15H22N2O4 — CID 51601300

IUPACmethyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](N)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-9-12(16)10-5-7-11(8-6-10)13(18)20-4/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyWSCKSSOLXHEIAS-LBPRGKRZSA-N
MW294.35 g/mol
LogP2.00
Rot. Bonds4

About methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 51601300) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID51601300
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](N)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-9-12(16)10-5-7-11(8-6-10)13(18)20-4/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyWSCKSSOLXHEIAS-LBPRGKRZSA-N
XLogP2.00
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
tert-butyl N-[(2R)-2-amino-2-pyrimidin-5-ylethyl]carbamate
CID 99905265
tert-butyl N-(2-amino-2-pyrimidin-5-ylethyl)carbamate
CID 76845177
methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 102278469
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 51601300) is methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is COC(=O)c1ccc([C@@H](N)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is WSCKSSOLXHEIAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-9-12(16)10-5-7-11(8-6-10)13(18)20-4/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 51601300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).