tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate

C22H25NO5 — CID 118309582

IUPACtert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1CC=O
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-20(25)19-10-9-17(13-18(19)11-12-24)14-23-21(26)27-15-16-7-5-4-6-8-16/h4-10,12-13H,11,14-15H2,1-3H3,(H,23,26)
InChIKeyRZWFZDPGOWGDCM-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate

tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate (PubChem CID 118309582) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate
PubChem CID118309582
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nametert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1CC=O
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-20(25)19-10-9-17(13-18(19)11-12-24)14-23-21(26)27-15-16-7-5-4-6-8-16/h4-10,12-13H,11,14-15H2,1-3H3,(H,23,26)
InChIKeyRZWFZDPGOWGDCM-UHFFFAOYSA-N
XLogP3.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate?
The IUPAC name of tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate (CID 118309582) is tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate.
What is the SMILES notation for tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate?
The canonical SMILES for tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1CC=O.
What is the InChIKey of tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate?
The InChIKey is RZWFZDPGOWGDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,3)28-20(25)19-10-9-17(13-18(19)11-12-24)14-23-21(26)27-15-16-7-5-4-6-8-16/h4-10,12-13H,11,14-15H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate?
tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate is sourced from PubChem (CID 118309582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).