methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate

C18H19NO4 — CID 139526355

IUPACmethyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13(15-8-10-16(11-9-15)17(20)22-2)19-18(21)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,19,21)
InChIKeySTGDBQVSUTUIDU-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate

methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate (PubChem CID 139526355) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
PubChem CID139526355
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13(15-8-10-16(11-9-15)17(20)22-2)19-18(21)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,19,21)
InChIKeySTGDBQVSUTUIDU-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 11949583
(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 5461867
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459563
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
CID 22120504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate?
The IUPAC name of methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate (CID 139526355) is methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate?
The InChIKey is STGDBQVSUTUIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13(15-8-10-16(11-9-15)17(20)22-2)19-18(21)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate?
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate is sourced from PubChem (CID 139526355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).