1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate

C19H33N3O7 — CID 70176223

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O7/c1-18(2,3)28-16(25)21-9-8-12(10-13(21)15(24)27-7)22(14(23)11-20)17(26)29-19(4,5)6/h12-13H,8-11,20H2,1-7H3/t12-,13+/m0/s1
InChIKeyCOOITTFEDFCLEW-QWHCGFSZSA-N
MW415.49 g/mol
LogP1.65
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate (PubChem CID 70176223) has the molecular formula C19H33N3O7 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate
PubChem CID70176223
Molecular FormulaC19H33N3O7
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O7/c1-18(2,3)28-16(25)21-9-8-12(10-13(21)15(24)27-7)22(14(23)11-20)17(26)29-19(4,5)6/h12-13H,8-11,20H2,1-7H3/t12-,13+/m0/s1
InChIKeyCOOITTFEDFCLEW-QWHCGFSZSA-N
XLogP1.65
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.65
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 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate (CID 70176223) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate?
The InChIKey is COOITTFEDFCLEW-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H33N3O7/c1-18(2,3)28-16(25)21-9-8-12(10-13(21)15(24)27-7)22(14(23)11-20)17(26)29-19(4,5)6/h12-13H,8-11,20H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 70176223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).