methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate

C16H18F5NO4 — CID 90115438

IUPACmethyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(CCCC(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H18F5NO4/c1-25-13(23)12(8-5-9-15(17,18)16(19,20)21)22-14(24)26-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,22,24)
InChIKeyQBTNMSIPDMPTHH-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.82
Rot. Bonds8

About methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate

methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 90115438) has the molecular formula C16H18F5NO4 and a molecular weight of 383.31 g/mol. Its IUPAC name is methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
PubChem CID90115438
Molecular FormulaC16H18F5NO4
Molecular Weight383.31 g/mol
Exact Mass383.12
IUPAC Namemethyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(CCCC(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H18F5NO4/c1-25-13(23)12(8-5-9-15(17,18)16(19,20)21)22-14(24)26-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,22,24)
InChIKeyQBTNMSIPDMPTHH-UHFFFAOYSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate with MolForge

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Related Compounds

(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
CID 129410876
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate (CID 90115438) is methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate is COC(=O)C(CCCC(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is QBTNMSIPDMPTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5NO4/c1-25-13(23)12(8-5-9-15(17,18)16(19,20)21)22-14(24)26-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,22,24).
What are the key properties of methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 383.31 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 90115438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).