tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate

C22H33N3O5 — CID 100734158

IUPACtert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCOC[C@@H]2CCCO2)[C@H](c2ccncc2)C1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(27)24-11-12-25(19(15-24)17-6-9-23-10-7-17)20(26)8-14-28-16-18-5-4-13-29-18/h6-7,9-10,18-19H,4-5,8,11-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyJKVFALUPIGHNNN-OALUTQOASA-N
MW419.52 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate

tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 100734158) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID100734158
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCOC[C@@H]2CCCO2)[C@H](c2ccncc2)C1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(27)24-11-12-25(19(15-24)17-6-9-23-10-7-17)20(26)8-14-28-16-18-5-4-13-29-18/h6-7,9-10,18-19H,4-5,8,11-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyJKVFALUPIGHNNN-OALUTQOASA-N
XLogP2.79
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
1-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95762384
tert-butyl (3R)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100765596
1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95632201
1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 124741648
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
tert-butyl 6-(oxolan-2-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238502
tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
CID 100733823
2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid
CID 119249846

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate (CID 100734158) is tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCOC[C@@H]2CCCO2)[C@H](c2ccncc2)C1.
What is the InChIKey of tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is JKVFALUPIGHNNN-OALUTQOASA-N. The full InChI is InChI=1S/C22H33N3O5/c1-22(2,3)30-21(27)24-11-12-25(19(15-24)17-6-9-23-10-7-17)20(26)8-14-28-16-18-5-4-13-29-18/h6-7,9-10,18-19H,4-5,8,11-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 100734158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).