tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate

C22H33ClFNO4 — CID 66861386

IUPACtert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClFNO4/c1-21(2,3)29-20(26)25-13-8-9-16(15-25)22(27,12-5-6-14-28-4)17-10-7-11-18(23)19(17)24/h7,10-11,16,27H,5-6,8-9,12-15H2,1-4H3/t16?,22-/m0/s1
InChIKeyQMQQWDIEAHLIRE-XLDIYJRPSA-N
MW429.96 g/mol
LogP5.13
Rot. Bonds7

About tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate

tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate (PubChem CID 66861386) has the molecular formula C22H33ClFNO4 and a molecular weight of 429.96 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
PubChem CID66861386
Molecular FormulaC22H33ClFNO4
Molecular Weight429.96 g/mol
Exact Mass429.21
IUPAC Nametert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClFNO4/c1-21(2,3)29-20(26)25-13-8-9-16(15-25)22(27,12-5-6-14-28-4)17-10-7-11-18(23)19(17)24/h7,10-11,16,27H,5-6,8-9,12-15H2,1-4H3/t16?,22-/m0/s1
InChIKeyQMQQWDIEAHLIRE-XLDIYJRPSA-N
XLogP5.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.96
LogP ≤ 55.13
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 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate (CID 66861386) is tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate is COCCCC[C@@](O)(c1cccc(Cl)c1F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
The InChIKey is QMQQWDIEAHLIRE-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H33ClFNO4/c1-21(2,3)29-20(26)25-13-8-9-16(15-25)22(27,12-5-6-14-28-4)17-10-7-11-18(23)19(17)24/h7,10-11,16,27H,5-6,8-9,12-15H2,1-4H3/t16?,22-/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate has a molecular weight of 429.96 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 66861386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).