tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate

C16H21F6NO5 — CID 12003463

IUPACtert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21F6NO5/c1-8(11(25)27-12(15(17,18)19)16(20,21)22)10(24)9-6-5-7-23(9)13(26)28-14(2,3)4/h9-10,12,24H,1,5-7H2,2-4H3/t9-,10-/m0/s1
InChIKeyLUOOVAUDQQDHIY-UWVGGRQHSA-N
MW421.33 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 12003463) has the molecular formula C16H21F6NO5 and a molecular weight of 421.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
PubChem CID12003463
Molecular FormulaC16H21F6NO5
Molecular Weight421.33 g/mol
Exact Mass421.13
IUPAC Nametert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21F6NO5/c1-8(11(25)27-12(15(17,18)19)16(20,21)22)10(24)9-6-5-7-23(9)13(26)28-14(2,3)4/h9-10,12,24H,1,5-7H2,2-4H3/t9-,10-/m0/s1
InChIKeyLUOOVAUDQQDHIY-UWVGGRQHSA-N
XLogP3.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
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tert-butyl 2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidine-1-carboxylate
CID 57022513
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid
CID 170444310
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate (CID 12003463) is tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is LUOOVAUDQQDHIY-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H21F6NO5/c1-8(11(25)27-12(15(17,18)19)16(20,21)22)10(24)9-6-5-7-23(9)13(26)28-14(2,3)4/h9-10,12,24H,1,5-7H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 421.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 12003463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).