5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid

C23H32F3NO6 — CID 163377238

IUPAC5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COCCCC(OCc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C23H32F3NO6/c1-21(2,3)33-20(30)27-13-7-11-18(27)16-31-14-8-12-22(19(28)29,23(24,25)26)32-15-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,28,29)/t18-,22?/m0/s1
InChIKeyKSNSXMVWMQDIBO-HXBUSHRASA-N
MW475.50 g/mol
LogP4.79
Rot. Bonds10

About 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid

5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid (PubChem CID 163377238) has the molecular formula C23H32F3NO6 and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
PubChem CID163377238
Molecular FormulaC23H32F3NO6
Molecular Weight475.50 g/mol
Exact Mass475.22
IUPAC Name5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COCCCC(OCc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C23H32F3NO6/c1-21(2,3)33-20(30)27-13-7-11-18(27)16-31-14-8-12-22(19(28)29,23(24,25)26)32-15-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,28,29)/t18-,22?/m0/s1
InChIKeyKSNSXMVWMQDIBO-HXBUSHRASA-N
XLogP4.79
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid (CID 163377238) is 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1COCCCC(OCc1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
The InChIKey is KSNSXMVWMQDIBO-HXBUSHRASA-N. The full InChI is InChI=1S/C23H32F3NO6/c1-21(2,3)33-20(30)27-13-7-11-18(27)16-31-14-8-12-22(19(28)29,23(24,25)26)32-15-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,28,29)/t18-,22?/m0/s1.
What are the key properties of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid has a molecular weight of 475.50 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 163377238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).