tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C33H39N3O6 — CID 134940263

IUPACtert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H39N3O6/c1-23-15-17-26(18-16-23)28-19-27(34-30(37)40-21-24-11-7-5-8-12-24)20-29(36(28)32(39)42-33(2,3)4)35-31(38)41-22-25-13-9-6-10-14-25/h5-18,27-29H,19-22H2,1-4H3,(H,34,37)(H,35,38)/t27-,28+,29-/m1/s1
InChIKeyJRLDHSDSQBMYHO-SSBOKUKZSA-N
MW573.69 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 134940263) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID134940263
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Nametert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H39N3O6/c1-23-15-17-26(18-16-23)28-19-27(34-30(37)40-21-24-11-7-5-8-12-24)20-29(36(28)32(39)42-33(2,3)4)35-31(38)41-22-25-13-9-6-10-14-25/h5-18,27-29H,19-22H2,1-4H3,(H,34,37)(H,35,38)/t27-,28+,29-/m1/s1
InChIKeyJRLDHSDSQBMYHO-SSBOKUKZSA-N
XLogP6.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 23629425
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
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
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
[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
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 134940263) is tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate is Cc1ccc([C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is JRLDHSDSQBMYHO-SSBOKUKZSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-23-15-17-26(18-16-23)28-19-27(34-30(37)40-21-24-11-7-5-8-12-24)20-29(36(28)32(39)42-33(2,3)4)35-31(38)41-22-25-13-9-6-10-14-25/h5-18,27-29H,19-22H2,1-4H3,(H,34,37)(H,35,38)/t27-,28+,29-/m1/s1.
What are the key properties of tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 6.61, 7 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-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 134940263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).