tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate

C25H34N2O7 — CID 57132642

IUPACtert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(O)C(n2ccc(OCCCOCc3ccccc3)cc2=O)C1
InChIInChI=1S/C25H34N2O7/c1-25(2,3)33-24(30)34-26-12-11-22(28)21(17-26)27-13-10-20(16-23(27)29)32-15-7-14-31-18-19-8-5-4-6-9-19/h4-6,8-10,13,16,21-22,28H,7,11-12,14-15,17-18H2,1-3H3
InChIKeyFYRWOWKVWYDPNZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.31
Rot. Bonds9

About tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate

tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate (PubChem CID 57132642) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate
PubChem CID57132642
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Nametert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(O)C(n2ccc(OCCCOCc3ccccc3)cc2=O)C1
InChIInChI=1S/C25H34N2O7/c1-25(2,3)33-24(30)34-26-12-11-22(28)21(17-26)27-13-10-20(16-23(27)29)32-15-7-14-31-18-19-8-5-4-6-9-19/h4-6,8-10,13,16,21-22,28H,7,11-12,14-15,17-18H2,1-3H3
InChIKeyFYRWOWKVWYDPNZ-UHFFFAOYSA-N
XLogP3.31
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylate
CID 54475582
4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylic acid
CID 22128556
[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate
CID 56985613
tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate
CID 57057396
tert-butyl 2-[5-(2-oxo-4-phenylmethoxy-1-pyridinyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 24966880
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate (CID 57132642) is tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCC(O)C(n2ccc(OCCCOCc3ccccc3)cc2=O)C1.
What is the InChIKey of tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate?
The InChIKey is FYRWOWKVWYDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-25(2,3)33-24(30)34-26-12-11-22(28)21(17-26)27-13-10-20(16-23(27)29)32-15-7-14-31-18-19-8-5-4-6-9-19/h4-6,8-10,13,16,21-22,28H,7,11-12,14-15,17-18H2,1-3H3.
What are the key properties of tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate?
tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate has a molecular weight of 474.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 57132642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).