benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate

C16H20F5NO3 — CID 129410876

IUPACbenzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
SMILESCC(C)(O)[C@H](CCC(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H20F5NO3/c1-14(2,24)12(8-9-15(17,18)16(19,20)21)22-13(23)25-10-11-6-4-3-5-7-11/h3-7,12,24H,8-10H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyHLKWPMPGLRLEAC-LBPRGKRZSA-N
MW369.33 g/mol
LogP4.03
Rot. Bonds7

About benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate

benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate (PubChem CID 129410876) has the molecular formula C16H20F5NO3 and a molecular weight of 369.33 g/mol. Its IUPAC name is benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
PubChem CID129410876
Molecular FormulaC16H20F5NO3
Molecular Weight369.33 g/mol
Exact Mass369.14
IUPAC Namebenzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
SMILESCC(C)(O)[C@H](CCC(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H20F5NO3/c1-14(2,24)12(8-9-15(17,18)16(19,20)21)22-13(23)25-10-11-6-4-3-5-7-11/h3-7,12,24H,8-10H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyHLKWPMPGLRLEAC-LBPRGKRZSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.03
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

(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
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-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
CID 130316482
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
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate (CID 129410876) is benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate is CC(C)(O)[C@H](CCC(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate?
The InChIKey is HLKWPMPGLRLEAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F5NO3/c1-14(2,24)12(8-9-15(17,18)16(19,20)21)22-13(23)25-10-11-6-4-3-5-7-11/h3-7,12,24H,8-10H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate?
benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate has a molecular weight of 369.33 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate is sourced from PubChem (CID 129410876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).