tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate

C23H28FNO4 — CID 70140659

IUPACtert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)CCN(c2cc(F)cc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C23H28FNO4/c1-22(2,3)29-21(26)23(27)9-11-25(12-10-23)19-13-18(24)14-20(15-19)28-16-17-7-5-4-6-8-17/h4-8,13-15,27H,9-12,16H2,1-3H3
InChIKeyCIWKXQAVQULNBE-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate

tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate (PubChem CID 70140659) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate
PubChem CID70140659
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)CCN(c2cc(F)cc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C23H28FNO4/c1-22(2,3)29-21(26)23(27)9-11-25(12-10-23)19-13-18(24)14-20(15-19)28-16-17-7-5-4-6-8-17/h4-8,13-15,27H,9-12,16H2,1-3H3
InChIKeyCIWKXQAVQULNBE-UHFFFAOYSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 155558177
3-Cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 162657311
2-Methyl-2-[3-[(4-phenylmethoxyphenyl)methylamino]phenoxy]propanoic acid
CID 139501075
2-[3-[[4-[(4-Methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501076
2-[3-[[4-[(3,5-Difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501077
2-[[4-[[(3-Fluorophenyl)-(3-methoxyphenyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 44232808
ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
CID 71450784
2-Methyl-2-[3-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidin-1-yl]phenoxy]propanoic acid
CID 156179910
2-[3-[3-[Ethyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoic acid
CID 156180031
2-[(3S)-9-(5-cyclobutyloxy-2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid
CID 73777017
2-[3-(5-Cyclopropyloxy-2-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777246
2-[3-(3-Fluoro-5-propan-2-yloxyphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 117886661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate (CID 70140659) is tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(O)CCN(c2cc(F)cc(OCc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate?
The InChIKey is CIWKXQAVQULNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-22(2,3)29-21(26)23(27)9-11-25(12-10-23)19-13-18(24)14-20(15-19)28-16-17-7-5-4-6-8-17/h4-8,13-15,27H,9-12,16H2,1-3H3.
What are the key properties of tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate?
tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate is sourced from PubChem (CID 70140659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).