diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

C19H26ClNO6 — CID 134849780

IUPACdiethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C19H26ClNO6/c1-6-25-16(22)14(17(23)26-7-2)15(12-10-8-9-11-13(12)20)21-18(24)27-19(3,4)5/h8-11,14-15H,6-7H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyORACIQZYKDXVSU-HNNXBMFYSA-N
MW399.87 g/mol
LogP3.65
Rot. Bonds7

About diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (PubChem CID 134849780) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
PubChem CID134849780
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Namediethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C19H26ClNO6/c1-6-25-16(22)14(17(23)26-7-2)15(12-10-8-9-11-13(12)20)21-18(24)27-19(3,4)5/h8-11,14-15H,6-7H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyORACIQZYKDXVSU-HNNXBMFYSA-N
XLogP3.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl (2S,3S)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135061873
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102261237

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (CID 134849780) is diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The InChIKey is ORACIQZYKDXVSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-6-25-16(22)14(17(23)26-7-2)15(12-10-8-9-11-13(12)20)21-18(24)27-19(3,4)5/h8-11,14-15H,6-7H2,1-5H3,(H,21,24)/t15-/m0/s1.
What are the key properties of diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate has a molecular weight of 399.87 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is sourced from PubChem (CID 134849780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).