methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22ClNO4 — CID 44890986

IUPACmethyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4/c1-16(2,3)22-15(20)18-10-12(14(19)21-4)9-11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,18,20)
InChIKeyBHWDPWQAZJLFEX-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 44890986) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID44890986
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4/c1-16(2,3)22-15(20)18-10-12(14(19)21-4)9-11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,18,20)
InChIKeyBHWDPWQAZJLFEX-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 44890986) is methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BHWDPWQAZJLFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-16(2,3)22-15(20)18-10-12(14(19)21-4)9-11-5-7-13(17)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 327.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 44890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).