tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C25H34N4O6 — CID 59625346

IUPACtert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(C)c1[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H34N4O6/c1-6-33-22(30)20-13-26-28(5)21(20)18-12-19(15-29(14-18)24(32)35-25(2,3)4)27-23(31)34-16-17-10-8-7-9-11-17/h7-11,13,18-19H,6,12,14-16H2,1-5H3,(H,27,31)/t18-,19+/m1/s1
InChIKeyQJMSJAOSCKILAW-MOPGFXCFSA-N
MW486.57 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 59625346) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID59625346
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Nametert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(C)c1[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H34N4O6/c1-6-33-22(30)20-13-26-28(5)21(20)18-12-19(15-29(14-18)24(32)35-25(2,3)4)27-23(31)34-16-17-10-8-7-9-11-17/h7-11,13,18-19H,6,12,14-16H2,1-5H3,(H,27,31)/t18-,19+/m1/s1
InChIKeyQJMSJAOSCKILAW-MOPGFXCFSA-N
XLogP3.62
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 59625346) is tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CCOC(=O)c1cnn(C)c1[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is QJMSJAOSCKILAW-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-6-33-22(30)20-13-26-28(5)21(20)18-12-19(15-29(14-18)24(32)35-25(2,3)4)27-23(31)34-16-17-10-8-7-9-11-17/h7-11,13,18-19H,6,12,14-16H2,1-5H3,(H,27,31)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 59625346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).