benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate

C25H20F13NO3 — CID 11643068

IUPACbenzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C25H20F13NO3/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)12-11-18(40)17(13-15-7-3-1-4-8-15)39-19(41)42-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,39,41)/t17-/m0/s1
InChIKeyXQSQULINLPHIKT-KRWDZBQOSA-N
MW629.41 g/mol
LogP7.61
Rot. Bonds13

About benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate

benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate (PubChem CID 11643068) has the molecular formula C25H20F13NO3 and a molecular weight of 629.41 g/mol. Its IUPAC name is benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
PubChem CID11643068
Molecular FormulaC25H20F13NO3
Molecular Weight629.41 g/mol
Exact Mass629.12
IUPAC Namebenzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C25H20F13NO3/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)12-11-18(40)17(13-15-7-3-1-4-8-15)39-19(41)42-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,39,41)/t17-/m0/s1
InChIKeyXQSQULINLPHIKT-KRWDZBQOSA-N
XLogP7.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.41
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate
CID 11707866
benzyl N-[(2S,3S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenylundecan-2-yl]carbamate
CID 87637584
(2S)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 10963761
(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid
CID 11216602
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]carbamate
CID 102317828

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate (CID 11643068) is benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate?
The InChIKey is XQSQULINLPHIKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20F13NO3/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)12-11-18(40)17(13-15-7-3-1-4-8-15)39-19(41)42-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,39,41)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate?
benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate has a molecular weight of 629.41 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate is sourced from PubChem (CID 11643068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).