tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate

C21H31ClFNO5 — CID 66862115

IUPACtert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate
SMILESCOCCCC[C@](O)(c1cccc(Cl)c1F)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C21H31ClFNO5/c1-20(2,3)29-19(25)24-11-13-28-17(14-24)21(26,10-5-6-12-27-4)15-8-7-9-16(22)18(15)23/h7-9,17,26H,5-6,10-14H2,1-4H3/t17?,21-/m0/s1
InChIKeyLARGEYZYAZVVRH-LFABVHOISA-N
MW431.93 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate

tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate (PubChem CID 66862115) has the molecular formula C21H31ClFNO5 and a molecular weight of 431.93 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate
PubChem CID66862115
Molecular FormulaC21H31ClFNO5
Molecular Weight431.93 g/mol
Exact Mass431.19
IUPAC Nametert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate
SMILESCOCCCC[C@](O)(c1cccc(Cl)c1F)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C21H31ClFNO5/c1-20(2,3)29-19(25)24-11-13-28-17(14-24)21(26,10-5-6-12-27-4)15-8-7-9-16(22)18(15)23/h7-9,17,26H,5-6,10-14H2,1-4H3/t17?,21-/m0/s1
InChIKeyLARGEYZYAZVVRH-LFABVHOISA-N
XLogP4.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate (CID 66862115) is tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate is COCCCC[C@](O)(c1cccc(Cl)c1F)C1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate?
The InChIKey is LARGEYZYAZVVRH-LFABVHOISA-N. The full InChI is InChI=1S/C21H31ClFNO5/c1-20(2,3)29-19(25)24-11-13-28-17(14-24)21(26,10-5-6-12-27-4)15-8-7-9-16(22)18(15)23/h7-9,17,26H,5-6,10-14H2,1-4H3/t17?,21-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate?
tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate has a molecular weight of 431.93 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylate is sourced from PubChem (CID 66862115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).