tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate

C19H24ClFN2O3 — CID 58017414

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CO[C@@H](c1ccc(F)c(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-9-5-6-14(11-23)17(25-12-22-4)13-7-8-16(21)15(20)10-13/h7-8,10,14,17H,5-6,9,11-12H2,1-3H3/t14-,17+/m1/s1
InChIKeyQCTHJIQTNSHKJH-PBHICJAKSA-N
MW382.86 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate (PubChem CID 58017414) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
PubChem CID58017414
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CO[C@@H](c1ccc(F)c(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-9-5-6-14(11-23)17(25-12-22-4)13-7-8-16(21)15(20)10-13/h7-8,10,14,17H,5-6,9,11-12H2,1-3H3/t14-,17+/m1/s1
InChIKeyQCTHJIQTNSHKJH-PBHICJAKSA-N
XLogP5.06
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate (CID 58017414) is tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate is [C-]#[N+]CO[C@@H](c1ccc(F)c(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is QCTHJIQTNSHKJH-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-9-5-6-14(11-23)17(25-12-22-4)13-7-8-16(21)15(20)10-13/h7-8,10,14,17H,5-6,9,11-12H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 382.86 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58017414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).