tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C34H39N3O6 — CID 23629425

IUPACtert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C34H39N3O6/c1-34(2,3)43-33(40)37-29(20-19-25-13-7-4-8-14-25)21-28(35-31(38)41-23-26-15-9-5-10-16-26)22-30(37)36-32(39)42-24-27-17-11-6-12-18-27/h4-20,28-30H,21-24H2,1-3H3,(H,35,38)(H,36,39)/b20-19+/t28-,29-,30-/m1/s1
InChIKeyQEJVLBJXJHCPSJ-RRXIQXEMSA-N
MW585.70 g/mol
LogP6.65
Rot. Bonds8

About tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 23629425) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID23629425
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Nametert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C34H39N3O6/c1-34(2,3)43-33(40)37-29(20-19-25-13-7-4-8-14-25)21-28(35-31(38)41-23-26-15-9-5-10-16-26)22-30(37)36-32(39)42-24-27-17-11-6-12-18-27/h4-20,28-30H,21-24H2,1-3H3,(H,35,38)(H,36,39)/b20-19+/t28-,29-,30-/m1/s1
InChIKeyQEJVLBJXJHCPSJ-RRXIQXEMSA-N
XLogP6.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 134940263
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
CID 67722160
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 23629425) is tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C/c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is QEJVLBJXJHCPSJ-RRXIQXEMSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-34(2,3)43-33(40)37-29(20-19-25-13-7-4-8-14-25)21-28(35-31(38)41-23-26-15-9-5-10-16-26)22-30(37)36-32(39)42-24-27-17-11-6-12-18-27/h4-20,28-30H,21-24H2,1-3H3,(H,35,38)(H,36,39)/b20-19+/t28-,29-,30-/m1/s1.
What are the key properties of tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 585.70 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 23629425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).