tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane

C44H62N2O8 — CID 160529846

IUPACtert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane
SMILESC#CC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(C#CC[C@@H](O)COCc2ccccc2)CC1.c1ccc(COC[C@H]2CO2)cc1
InChIInChI=1S/C22H31NO4.C12H19NO2.C10H12O2/c1-22(2,3)27-21(25)23-14-12-18(13-15-23)10-7-11-20(24)17-26-16-19-8-5-4-6-9-19;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;1-2-4-9(5-3-1)6-11-7-10-8-12-10/h4-6,8-9,18,20,24H,11-17H2,1-3H3;1,10H,6-9H2,2-4H3;1-5,10H,6-8H2/t20-;;10-/m1.0/s1
InChIKeyQVJXXFQJTIRLFH-PYOHFVPUSA-N
MW746.99 g/mol
LogP7.47
Rot. Bonds9

About tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane

tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane (PubChem CID 160529846) has the molecular formula C44H62N2O8 and a molecular weight of 746.99 g/mol. Its IUPAC name is tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Nametert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane
PubChem CID160529846
Molecular FormulaC44H62N2O8
Molecular Weight746.99 g/mol
Exact Mass746.45
IUPAC Nametert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane
SMILESC#CC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(C#CC[C@@H](O)COCc2ccccc2)CC1.c1ccc(COC[C@H]2CO2)cc1
InChIInChI=1S/C22H31NO4.C12H19NO2.C10H12O2/c1-22(2,3)27-21(25)23-14-12-18(13-15-23)10-7-11-20(24)17-26-16-19-8-5-4-6-9-19;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;1-2-4-9(5-3-1)6-11-7-10-8-12-10/h4-6,8-9,18,20,24H,11-17H2,1-3H3;1,10H,6-9H2,2-4H3;1-5,10H,6-8H2/t20-;;10-/m1.0/s1
InChIKeyQVJXXFQJTIRLFH-PYOHFVPUSA-N
XLogP7.47
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane with MolForge

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Related Compounds

tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
CID 123743477
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
tert-butyl 4-[(2S)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]cyclopropyl]piperidine-1-carboxylate
CID 67962174
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[[(2R)-oxiran-2-yl]methoxymethyl]piperidine-1-carboxylate
CID 97179772
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane?
The IUPAC name of tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane (CID 160529846) is tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane?
The canonical SMILES for tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane is C#CC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(C#CC[C@@H](O)COCc2ccccc2)CC1.c1ccc(COC[C@H]2CO2)cc1.
What is the InChIKey of tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane?
The InChIKey is QVJXXFQJTIRLFH-PYOHFVPUSA-N. The full InChI is InChI=1S/C22H31NO4.C12H19NO2.C10H12O2/c1-22(2,3)27-21(25)23-14-12-18(13-15-23)10-7-11-20(24)17-26-16-19-8-5-4-6-9-19;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;1-2-4-9(5-3-1)6-11-7-10-8-12-10/h4-6,8-9,18,20,24H,11-17H2,1-3H3;1,10H,6-9H2,2-4H3;1-5,10H,6-8H2/t20-;;10-/m1.0/s1.
What are the key properties of tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane?
tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane has a molecular weight of 746.99 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[(4R)-4-hydroxy-5-phenylmethoxypent-1-ynyl]piperidine-1-carboxylate;(2R)-2-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 160529846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).