tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

C33H52FN3O5 — CID 123431463

IUPACtert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(CN3CCCCC3)cc2F)CC1
InChIInChI=1S/C23H35FN2O2.C10H17NO3/c1-23(2,3)28-22(27)26-13-9-18(10-14-26)15-20-8-7-19(16-21(20)24)17-25-11-5-4-6-12-25;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h7-8,16,18H,4-6,9-15,17H2,1-3H3;4-7H2,1-3H3
InChIKeyZODJHDKMABCGEB-UHFFFAOYSA-N
MW589.79 g/mol
LogP6.59
Rot. Bonds4

About tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (PubChem CID 123431463) has the molecular formula C33H52FN3O5 and a molecular weight of 589.79 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
PubChem CID123431463
Molecular FormulaC33H52FN3O5
Molecular Weight589.79 g/mol
Exact Mass589.39
IUPAC Nametert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(CN3CCCCC3)cc2F)CC1
InChIInChI=1S/C23H35FN2O2.C10H17NO3/c1-23(2,3)28-22(27)26-13-9-18(10-14-26)15-20-8-7-19(16-21(20)24)17-25-11-5-4-6-12-25;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h7-8,16,18H,4-6,9-15,17H2,1-3H3;4-7H2,1-3H3
InChIKeyZODJHDKMABCGEB-UHFFFAOYSA-N
XLogP6.59
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
CID 159612931
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599223
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
CID 142675251
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 67653210
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (CID 123431463) is tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(CN3CCCCC3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The InChIKey is ZODJHDKMABCGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O2.C10H17NO3/c1-23(2,3)28-22(27)26-13-9-18(10-14-26)15-20-8-7-19(16-21(20)24)17-25-11-5-4-6-12-25;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h7-8,16,18H,4-6,9-15,17H2,1-3H3;4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate has a molecular weight of 589.79 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 123431463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).