(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid

C19H19F6N3O5 — CID 153280174

IUPAC(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid
SMILES[C-]#[N+]c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C19H19F6N3O5/c1-11(15(29)30)32-14-9-13(26-2)4-3-12(14)10-27-5-7-28(8-6-27)17(31)33-16(18(20,21)22)19(23,24)25/h3-4,9,11,16H,5-8,10H2,1H3,(H,29,30)/t11-/m0/s1
InChIKeyQIGXRWRSMCOCQT-NSHDSACASA-N
MW483.37 g/mol
LogP3.84
Rot. Bonds6

About (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid

(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid (PubChem CID 153280174) has the molecular formula C19H19F6N3O5 and a molecular weight of 483.37 g/mol. Its IUPAC name is (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid
PubChem CID153280174
Molecular FormulaC19H19F6N3O5
Molecular Weight483.37 g/mol
Exact Mass483.12
IUPAC Name(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid
SMILES[C-]#[N+]c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C19H19F6N3O5/c1-11(15(29)30)32-14-9-13(26-2)4-3-12(14)10-27-5-7-28(8-6-27)17(31)33-16(18(20,21)22)19(23,24)25/h3-4,9,11,16H,5-8,10H2,1H3,(H,29,30)/t11-/m0/s1
InChIKeyQIGXRWRSMCOCQT-NSHDSACASA-N
XLogP3.84
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US11214557, Example 18
CID 146257833
US11214557, Example 41
CID 146257836
US11214557, Example 2
CID 146257839
US11214557, Example 22
CID 146257845
US11214557, Example 20
CID 146257861
US11214557, Example 3
CID 146257867
US11214557, Example 42
CID 146257870
US11214557, Example 40
CID 146257877
US11214557, Example 15
CID 146257883
US11214557, Example 19
CID 146257911
US11214557, Example 21
CID 146257915
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid (CID 153280174) is (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid is [C-]#[N+]c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(O[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid?
The InChIKey is QIGXRWRSMCOCQT-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F6N3O5/c1-11(15(29)30)32-14-9-13(26-2)4-3-12(14)10-27-5-7-28(8-6-27)17(31)33-16(18(20,21)22)19(23,24)25/h3-4,9,11,16H,5-8,10H2,1H3,(H,29,30)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid?
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid has a molecular weight of 483.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid is sourced from PubChem (CID 153280174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).