tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate

C22H25ClFNO3 — CID 58783803

IUPACtert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCc1ccccc1)C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C22H25ClFNO3/c1-22(2,3)28-21(27)25-19(11-7-10-15-8-5-4-6-9-15)20(26)17-13-12-16(23)14-18(17)24/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,25,27)
InChIKeyGTBDZLXSCWSHCH-UHFFFAOYSA-N
MW405.90 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate

tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate (PubChem CID 58783803) has the molecular formula C22H25ClFNO3 and a molecular weight of 405.90 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
PubChem CID58783803
Molecular FormulaC22H25ClFNO3
Molecular Weight405.90 g/mol
Exact Mass405.15
IUPAC Nametert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCc1ccccc1)C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C22H25ClFNO3/c1-22(2,3)28-21(27)25-19(11-7-10-15-8-5-4-6-9-15)20(26)17-13-12-16(23)14-18(17)24/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,25,27)
InChIKeyGTBDZLXSCWSHCH-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58784083
(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 (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
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
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate (CID 58783803) is tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCc1ccccc1)C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
The InChIKey is GTBDZLXSCWSHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO3/c1-22(2,3)28-21(27)25-19(11-7-10-15-8-5-4-6-9-15)20(26)17-13-12-16(23)14-18(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-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate?
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate has a molecular weight of 405.90 g/mol, XLogP of 5.58, 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-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 58783803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).