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

C22H33FN2O4 — CID 59201442

IUPACtert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCOC(=O)NCCCC(c1cccc(F)c1)[C@@H]1CCCN(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)/t17-,19?/m1/s1
InChIKeyGMGXQICCUBDXBG-DUSLRRAJSA-N
MW408.51 g/mol
LogP4.69
Rot. Bonds6

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

tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (PubChem CID 59201442) has the molecular formula C22H33FN2O4 and a molecular weight of 408.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
PubChem CID59201442
Molecular FormulaC22H33FN2O4
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Nametert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCOC(=O)NCCCC(c1cccc(F)c1)[C@@H]1CCCN(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)/t17-,19?/m1/s1
InChIKeyGMGXQICCUBDXBG-DUSLRRAJSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (CID 59201442) is tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is COC(=O)NCCCC(c1cccc(F)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The InChIKey is GMGXQICCUBDXBG-DUSLRRAJSA-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)/t17-,19?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
tert-butyl (3S)-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 (3S)-3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59201442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).