chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H26ClNO5 — CID 165440520

IUPACchloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)OCCl)cc1
InChIInChI=1S/C18H26ClNO5/c1-17(2,3)25-16(22)20-14(18(4,5)15(21)24-11-19)12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,20,22)
InChIKeyYWPDMSNURLRVQY-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.03
Rot. Bonds6

About chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 165440520) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namechloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID165440520
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Namechloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)OCCl)cc1
InChIInChI=1S/C18H26ClNO5/c1-17(2,3)25-16(22)20-14(18(4,5)15(21)24-11-19)12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,20,22)
InChIKeyYWPDMSNURLRVQY-UHFFFAOYSA-N
XLogP4.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440522
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(R)-(5-methoxyfuran-2-yl)-(4-methoxyphenyl)methyl]carbamate
CID 101352736
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 165440520) is chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)OCCl)cc1.
What is the InChIKey of chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YWPDMSNURLRVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-17(2,3)25-16(22)20-14(18(4,5)15(21)24-11-19)12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,20,22).
What are the key properties of chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 371.86 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 165440520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).