tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate

C22H25Cl2NO3 — CID 58784083

IUPACtert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCc1ccccc1)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H25Cl2NO3/c1-22(2,3)28-21(27)25-19(11-7-10-15-8-5-4-6-9-15)20(26)17-14-16(23)12-13-18(17)24/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,25,27)
InChIKeyZPADKEJMZVPNNC-UHFFFAOYSA-N
MW422.35 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate

tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate (PubChem CID 58784083) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
PubChem CID58784083
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Nametert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCc1ccccc1)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H25Cl2NO3/c1-22(2,3)28-21(27)25-19(11-7-10-15-8-5-4-6-9-15)20(26)17-14-16(23)12-13-18(17)24/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,25,27)
InChIKeyZPADKEJMZVPNNC-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58783803
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate
CID 162773275
2-[(1-amino-2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 70415204
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate (CID 58784083) is tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCc1ccccc1)C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
The InChIKey is ZPADKEJMZVPNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-22(2,3)28-21(27)25-19(11-7-10-15-8-5-4-6-9-15)20(26)17-14-16(23)12-13-18(17)24/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate has a molecular weight of 422.35 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 58784083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).