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

C25H22F13NO3 — CID 87637584

IUPACbenzyl N-[(2S,3S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenylundecan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C25H22F13NO3/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/h1-10,17-18,40H,11-14H2,(H,39,41)/t17-,18-/m0/s1
InChIKeyDHJQZGJZXGZEMT-ROUUACIJSA-N
MW631.43 g/mol
LogP7.40
Rot. Bonds13

About 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

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 (PubChem CID 87637584) has the molecular formula C25H22F13NO3 and a molecular weight of 631.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenylundecan-2-yl]carbamate
PubChem CID87637584
Molecular FormulaC25H22F13NO3
Molecular Weight631.43 g/mol
Exact Mass631.14
IUPAC Namebenzyl N-[(2S,3S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenylundecan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C25H22F13NO3/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/h1-10,17-18,40H,11-14H2,(H,39,41)/t17-,18-/m0/s1
InChIKeyDHJQZGJZXGZEMT-ROUUACIJSA-N
XLogP7.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.43
LogP ≤ 57.40
H-Bond Donors ≤ 52
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)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
CID 11643068
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
CID 129410876
(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
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H](Cc1ccccc1)[C@@H](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,3S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenylundecan-2-yl]carbamate?
The InChIKey is DHJQZGJZXGZEMT-ROUUACIJSA-N. The full InChI is InChI=1S/C25H22F13NO3/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/h1-10,17-18,40H,11-14H2,(H,39,41)/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.43 g/mol, XLogP of 7.40, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87637584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).