methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate

C23H24F3NO5 — CID 142193288

IUPACmethyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(/C=N/C(=O)OCc2ccc(C(F)(F)F)cc2)c1)OC(C)C
InChIInChI=1S/C23H24F3NO5/c1-15(2)32-20(21(28)30-3)12-17-5-4-6-18(11-17)13-27-22(29)31-14-16-7-9-19(10-8-16)23(24,25)26/h4-11,13,15,20H,12,14H2,1-3H3/b27-13+/t20-/m0/s1
InChIKeyQCEZDTLQTINGSD-ZAHDWXQSSA-N
MW451.44 g/mol
LogP4.97
Rot. Bonds8

About methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate

methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate (PubChem CID 142193288) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate
PubChem CID142193288
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Namemethyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(/C=N/C(=O)OCc2ccc(C(F)(F)F)cc2)c1)OC(C)C
InChIInChI=1S/C23H24F3NO5/c1-15(2)32-20(21(28)30-3)12-17-5-4-6-18(11-17)13-27-22(29)31-14-16-7-9-19(10-8-16)23(24,25)26/h4-11,13,15,20H,12,14H2,1-3H3/b27-13+/t20-/m0/s1
InChIKeyQCEZDTLQTINGSD-ZAHDWXQSSA-N
XLogP4.97
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
CID 69006684
methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
CID 69009652
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
(2R)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-amine
CID 56989773
2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid
CID 142176186
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate
CID 45109075
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
CID 174419484
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate (CID 142193288) is methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate is COC(=O)[C@H](Cc1cccc(/C=N/C(=O)OCc2ccc(C(F)(F)F)cc2)c1)OC(C)C.
What is the InChIKey of methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate?
The InChIKey is QCEZDTLQTINGSD-ZAHDWXQSSA-N. The full InChI is InChI=1S/C23H24F3NO5/c1-15(2)32-20(21(28)30-3)12-17-5-4-6-18(11-17)13-27-22(29)31-14-16-7-9-19(10-8-16)23(24,25)26/h4-11,13,15,20H,12,14H2,1-3H3/b27-13+/t20-/m0/s1.
What are the key properties of methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate?
methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate has a molecular weight of 451.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate is sourced from PubChem (CID 142193288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).