benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate

C21H22ClNO6 — CID 66755418

IUPACbenzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
SMILESCC(=O)OCOC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO6/c1-15(24)28-14-29-21(26)23-19(17-7-9-18(22)10-8-17)11-12-20(25)27-13-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,23,26)
InChIKeyCEZGNOYMRXGEQY-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.15
Rot. Bonds9

About benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate

benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate (PubChem CID 66755418) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Namebenzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
PubChem CID66755418
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Namebenzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
SMILESCC(=O)OCOC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO6/c1-15(24)28-14-29-21(26)23-19(17-7-9-18(22)10-8-17)11-12-20(25)27-13-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,23,26)
InChIKeyCEZGNOYMRXGEQY-UHFFFAOYSA-N
XLogP4.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
CID 66754059
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
CID 66842372
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
The IUPAC name of benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate (CID 66755418) is benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate.
What is the SMILES notation for benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
The canonical SMILES for benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate is CC(=O)OCOC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
The InChIKey is CEZGNOYMRXGEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-15(24)28-14-29-21(26)23-19(17-7-9-18(22)10-8-17)11-12-20(25)27-13-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,23,26).
What are the key properties of benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate has a molecular weight of 419.86 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate is sourced from PubChem (CID 66755418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).