ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate

C19H24F3NO5 — CID 90332621

IUPACethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO5/c1-3-27-17(25)23-12-7-10-15(11-13-23)28-16(24)18(26-2,19(20,21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/t15?,18-/m0/s1
InChIKeyTVYMBKMDNHBZSS-PKHIMPSTSA-N
MW403.40 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate

ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate (PubChem CID 90332621) has the molecular formula C19H24F3NO5 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate
PubChem CID90332621
Molecular FormulaC19H24F3NO5
Molecular Weight403.40 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO5/c1-3-27-17(25)23-12-7-10-15(11-13-23)28-16(24)18(26-2,19(20,21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/t15?,18-/m0/s1
InChIKeyTVYMBKMDNHBZSS-PKHIMPSTSA-N
XLogP3.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate (CID 90332621) is ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate is CCOC(=O)N1CCCC(OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate?
The InChIKey is TVYMBKMDNHBZSS-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H24F3NO5/c1-3-27-17(25)23-12-7-10-15(11-13-23)28-16(24)18(26-2,19(20,21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/t15?,18-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate?
ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate is sourced from PubChem (CID 90332621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).