tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C35H49F4N3O8 — CID 159723615

IUPACtert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(NC(=O)OCc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28F2N2O4.C14H21F2NO4/c1-5-21(22,23)20(24-17(26)28-14-16-10-7-6-8-11-16)12-9-13-25(15-20)18(27)29-19(2,3)4;1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5-8,10-11H,1,9,12-15H2,2-4H3,(H,24,26);5H,1,6-9H2,2-4H3,(H,18,19)
InChIKeyNAIXMIDPVVEAGE-UHFFFAOYSA-N
MW715.78 g/mol
LogP7.41
Rot. Bonds8

About tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 159723615) has the molecular formula C35H49F4N3O8 and a molecular weight of 715.78 g/mol. Its IUPAC name is tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID159723615
Molecular FormulaC35H49F4N3O8
Molecular Weight715.78 g/mol
Exact Mass715.35
IUPAC Nametert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(NC(=O)OCc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28F2N2O4.C14H21F2NO4/c1-5-21(22,23)20(24-17(26)28-14-16-10-7-6-8-11-16)12-9-13-25(15-20)18(27)29-19(2,3)4;1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5-8,10-11H,1,9,12-15H2,2-4H3,(H,24,26);5H,1,6-9H2,2-4H3,(H,18,19)
InChIKeyNAIXMIDPVVEAGE-UHFFFAOYSA-N
XLogP7.41
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1,1-difluoro-2-hydroxyethyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 157056475
(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
CID 158404438
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)
CID 158485185
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
CID 134520739
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
CID 71305291
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 159723615) is tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is C=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(NC(=O)OCc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is NAIXMIDPVVEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O4.C14H21F2NO4/c1-5-21(22,23)20(24-17(26)28-14-16-10-7-6-8-11-16)12-9-13-25(15-20)18(27)29-19(2,3)4;1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5-8,10-11H,1,9,12-15H2,2-4H3,(H,24,26);5H,1,6-9H2,2-4H3,(H,18,19).
What are the key properties of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 715.78 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 159723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).