tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

C23H37ClN2O3 — CID 139913757

IUPACtert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1cc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl
InChIInChI=1S/C23H37ClN2O3/c1-5-6-7-8-9-10-12-18-15-20(16-25-21(18)24)28-17-19-13-11-14-26(19)22(27)29-23(2,3)4/h15-16,19H,5-14,17H2,1-4H3/t19-/m1/s1
InChIKeyLVIRCJQNDAKQNX-LJQANCHMSA-N
MW425.01 g/mol
LogP6.42
Rot. Bonds10

About tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 139913757) has the molecular formula C23H37ClN2O3 and a molecular weight of 425.01 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID139913757
Molecular FormulaC23H37ClN2O3
Molecular Weight425.01 g/mol
Exact Mass424.25
IUPAC Nametert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1cc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl
InChIInChI=1S/C23H37ClN2O3/c1-5-6-7-8-9-10-12-18-15-20(16-25-21(18)24)28-17-19-13-11-14-26(19)22(27)29-23(2,3)4/h15-16,19H,5-14,17H2,1-4H3/t19-/m1/s1
InChIKeyLVIRCJQNDAKQNX-LJQANCHMSA-N
XLogP6.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (CID 139913757) is tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is CCCCCCCCc1cc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LVIRCJQNDAKQNX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H37ClN2O3/c1-5-6-7-8-9-10-12-18-15-20(16-25-21(18)24)28-17-19-13-11-14-26(19)22(27)29-23(2,3)4/h15-16,19H,5-14,17H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 425.01 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-chloro-5-octyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139913757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).