tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate

C20H28F2N2O4 — CID 86897558

IUPACtert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNC(=O)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C20H28F2N2O4/c1-20(2,3)28-19(26)24-10-5-4-8-15(24)13-23-17(25)12-14-7-6-9-16(11-14)27-18(21)22/h6-7,9,11,15,18H,4-5,8,10,12-13H2,1-3H3,(H,23,25)
InChIKeyHJQYRBYMDZYTTA-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 86897558) has the molecular formula C20H28F2N2O4 and a molecular weight of 398.45 g/mol. Its IUPAC name is tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID86897558
Molecular FormulaC20H28F2N2O4
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNC(=O)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C20H28F2N2O4/c1-20(2,3)28-19(26)24-10-5-4-8-15(24)13-23-17(25)12-14-7-6-9-16(11-14)27-18(21)22/h6-7,9,11,15,18H,4-5,8,10,12-13H2,1-3H3,(H,23,25)
InChIKeyHJQYRBYMDZYTTA-UHFFFAOYSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86848385
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CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60578065
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
3-amino-N-[[1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120578293
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(1,1-difluoropropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246836
tert-butyl (2S)-2-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 95376646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate (CID 86897558) is tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNC(=O)Cc1cccc(OC(F)F)c1.
What is the InChIKey of tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HJQYRBYMDZYTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O4/c1-20(2,3)28-19(26)24-10-5-4-8-15(24)13-23-17(25)12-14-7-6-9-16(11-14)27-18(21)22/h6-7,9,11,15,18H,4-5,8,10,12-13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).