tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate

C29H46N4O6 — CID 88559087

IUPACtert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
SMILESCN1CCC(NC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H46N4O6/c1-28(2,3)38-26(35)32-19-23(13-14-24(32)25(34)30-22-15-17-31(7)18-16-22)33(27(36)39-29(4,5)6)37-20-21-11-9-8-10-12-21/h8-12,22-24H,13-20H2,1-7H3,(H,30,34)/t23-,24+/m1/s1
InChIKeyIELHCUQNMSPLPS-RPWUZVMVSA-N
MW546.71 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate

tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate (PubChem CID 88559087) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
PubChem CID88559087
Molecular FormulaC29H46N4O6
Molecular Weight546.71 g/mol
Exact Mass546.34
IUPAC Nametert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
SMILESCN1CCC(NC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H46N4O6/c1-28(2,3)38-26(35)32-19-23(13-14-24(32)25(34)30-22-15-17-31(7)18-16-22)33(27(36)39-29(4,5)6)37-20-21-11-9-8-10-12-21/h8-12,22-24H,13-20H2,1-7H3,(H,30,34)/t23-,24+/m1/s1
InChIKeyIELHCUQNMSPLPS-RPWUZVMVSA-N
XLogP4.33
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate (CID 88559087) is tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate is CN1CCC(NC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate?
The InChIKey is IELHCUQNMSPLPS-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-28(2,3)38-26(35)32-19-23(13-14-24(32)25(34)30-22-15-17-31(7)18-16-22)33(27(36)39-29(4,5)6)37-20-21-11-9-8-10-12-21/h8-12,22-24H,13-20H2,1-7H3,(H,30,34)/t23-,24+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate is sourced from PubChem (CID 88559087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).