tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate

C34H39FN2O7 — CID 135184931

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate
SMILESCOc1ccccc1CNC(=O)Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C34H39FN2O7/c1-34(2,3)44-33(39)37-14-13-27(25(19-37)20-41-26-10-12-30-31(17-26)43-21-42-30)22-9-11-28(35)24(15-22)16-32(38)36-18-23-7-5-6-8-29(23)40-4/h5-12,15,17,25,27H,13-14,16,18-21H2,1-4H3,(H,36,38)
InChIKeyDREPOASIQHZIFT-UHFFFAOYSA-N
MW606.69 g/mol
LogP5.84
Rot. Bonds9

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate (PubChem CID 135184931) has the molecular formula C34H39FN2O7 and a molecular weight of 606.69 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate
PubChem CID135184931
Molecular FormulaC34H39FN2O7
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate
SMILESCOc1ccccc1CNC(=O)Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C34H39FN2O7/c1-34(2,3)44-33(39)37-14-13-27(25(19-37)20-41-26-10-12-30-31(17-26)43-21-42-30)22-9-11-28(35)24(15-22)16-32(38)36-18-23-7-5-6-8-29(23)40-4/h5-12,15,17,25,27H,13-14,16,18-21H2,1-4H3,(H,36,38)
InChIKeyDREPOASIQHZIFT-UHFFFAOYSA-N
XLogP5.84
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate
CID 135184910
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 135184976
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
CID 145220858
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-phenylpiperidine
CID 11301802
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 108998484
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 67637810
3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 56988243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate (CID 135184931) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate is COc1ccccc1CNC(=O)Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is DREPOASIQHZIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O7/c1-34(2,3)44-33(39)37-14-13-27(25(19-37)20-41-26-10-12-30-31(17-26)43-21-42-30)22-9-11-28(35)24(15-22)16-32(38)36-18-23-7-5-6-8-29(23)40-4/h5-12,15,17,25,27H,13-14,16,18-21H2,1-4H3,(H,36,38).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135184931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).