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

C41H56F4N4O9 — CID 157056475

IUPACtert-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
SMILESC=CC(F)(F)C1(NC(=O)OCc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(NC(=O)OCc2ccccc2)(C(F)(F)CO)C1
InChIInChI=1S/C21H28F2N2O4.C20H28F2N2O5/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;1-18(2,3)29-17(27)24-11-7-10-19(13-24,20(21,22)14-25)23-16(26)28-12-15-8-5-4-6-9-15/h5-8,10-11H,1,9,12-15H2,2-4H3,(H,24,26);4-6,8-9,25H,7,10-14H2,1-3H3,(H,23,26)
InChIKeyAAUWVTQJOHLAIC-UHFFFAOYSA-N
MW824.91 g/mol
LogP7.81
Rot. Bonds10

About 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

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 (PubChem CID 157056475) has the molecular formula C41H56F4N4O9 and a molecular weight of 824.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157056475
Molecular FormulaC41H56F4N4O9
Molecular Weight824.91 g/mol
Exact Mass824.40
IUPAC Nametert-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
SMILESC=CC(F)(F)C1(NC(=O)OCc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(NC(=O)OCc2ccccc2)(C(F)(F)CO)C1
InChIInChI=1S/C21H28F2N2O4.C20H28F2N2O5/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;1-18(2,3)29-17(27)24-11-7-10-19(13-24,20(21,22)14-25)23-16(26)28-12-15-8-5-4-6-9-15/h5-8,10-11H,1,9,12-15H2,2-4H3,(H,24,26);4-6,8-9,25H,7,10-14H2,1-3H3,(H,23,26)
InChIKeyAAUWVTQJOHLAIC-UHFFFAOYSA-N
XLogP7.81
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.91
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-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
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 70796514
(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
CID 158404438
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
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
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 158844308
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(F)(F)C1(NC(=O)OCc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(NC(=O)OCc2ccccc2)(C(F)(F)CO)C1.
What is the InChIKey of 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?
The InChIKey is AAUWVTQJOHLAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O4.C20H28F2N2O5/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;1-18(2,3)29-17(27)24-11-7-10-19(13-24,20(21,22)14-25)23-16(26)28-12-15-8-5-4-6-9-15/h5-8,10-11H,1,9,12-15H2,2-4H3,(H,24,26);4-6,8-9,25H,7,10-14H2,1-3H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 824.91 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157056475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).