methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20ClNO4 — CID 19078977

IUPACmethyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,19)
InChIKeyPLAASGUKFZKAGQ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 19078977) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID19078977
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,19)
InChIKeyPLAASGUKFZKAGQ-UHFFFAOYSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 19078977) is methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cccc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PLAASGUKFZKAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 313.78 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 19078977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).