tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate

C22H33FN2O4 — CID 68714193

IUPACtert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCOC(=O)NCCCC(c1cccc(F)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33FN2O4/c1-22(2,3)29-21(27)25-13-7-9-17(15-25)19(11-6-12-24-20(26)28-4)16-8-5-10-18(23)14-16/h5,8,10,14,17,19H,6-7,9,11-13,15H2,1-4H3,(H,24,26)
InChIKeyGMGXQICCUBDXBG-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate

tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (PubChem CID 68714193) has the molecular formula C22H33FN2O4 and a molecular weight of 408.51 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
PubChem CID68714193
Molecular FormulaC22H33FN2O4
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCOC(=O)NCCCC(c1cccc(F)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33FN2O4/c1-22(2,3)29-21(27)25-13-7-9-17(15-25)19(11-6-12-24-20(26)28-4)16-8-5-10-18(23)14-16/h5,8,10,14,17,19H,6-7,9,11-13,15H2,1-4H3,(H,24,26)
InChIKeyGMGXQICCUBDXBG-UHFFFAOYSA-N
XLogP4.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{4-Oxo-4-[4-(3-phenyl-propyl)-piperazin-1-yl]-butyl}-carbamic acid tert-butyl ester
CID 10691769
{2-Oxo-2-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 10784820
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
Carbamic acid, ((4-phenyl-4-piperidinyl)methyl)-, ethyl ester
CID 55146
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
{3-Oxo-3-[4-(3-phenyl-propyl)-piperazin-1-yl]-propyl}-carbamic acid tert-butyl ester
CID 10571528
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
Tert-butyl 4-(1-(2-(3-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53317210
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
Tert-butyl 4-(1-(2-(2-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318501
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (CID 68714193) is tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is COC(=O)NCCCC(c1cccc(F)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The InChIKey is GMGXQICCUBDXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O4/c1-22(2,3)29-21(27)25-13-7-9-17(15-25)19(11-6-12-24-20(26)28-4)16-8-5-10-18(23)14-16/h5,8,10,14,17,19H,6-7,9,11-13,15H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate has a molecular weight of 408.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 68714193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).