methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate

C18H19NO4 — CID 175662966

IUPACmethyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H19NO4/c1-22-17(20)16-9-5-8-14(12-16)10-11-19-18(21)23-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,19,21)
InChIKeyUXIQXDKLPWHZSQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.94
Rot. Bonds6

About methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate

methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate (PubChem CID 175662966) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
PubChem CID175662966
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H19NO4/c1-22-17(20)16-9-5-8-14(12-16)10-11-19-18(21)23-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,19,21)
InChIKeyUXIQXDKLPWHZSQ-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
CID 120873897
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate?
The IUPAC name of methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate (CID 175662966) is methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate?
The canonical SMILES for methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate is COC(=O)c1cccc(CCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate?
The InChIKey is UXIQXDKLPWHZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)16-9-5-8-14(12-16)10-11-19-18(21)23-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,19,21).
What are the key properties of methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate?
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate is sourced from PubChem (CID 175662966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).