tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate

C19H24ClFN2O3 — CID 58017406

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-7-5-6-13(11-23)17(25-12-22-4)14-8-15(20)10-16(21)9-14/h8-10,13,17H,5-7,11-12H2,1-3H3/t13-,17-/m1/s1
InChIKeyNDMCUHZMEAJFFH-CXAGYDPISA-N
MW382.86 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate (PubChem CID 58017406) 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-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
PubChem CID58017406
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-7-5-6-13(11-23)17(25-12-22-4)14-8-15(20)10-16(21)9-14/h8-10,13,17H,5-7,11-12H2,1-3H3/t13-,17-/m1/s1
InChIKeyNDMCUHZMEAJFFH-CXAGYDPISA-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'}

Analyze tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402089
Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402360
Tert-butyl 3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 86658587
Tert-butyl 4-[(4-fluorophenyl)-methoxymethyl]piperidine-1-carboxylate
CID 10853374
4-(2-fluoro-5-chlorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196096
tert-butyl 4-[5-chloro-4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperidine-1-carboxylate
CID 57908316
(R)-tert-butyl 3-((R)-(2-azidoethoxy)(3-fluorophenyl)methyl)piperidine-1-carboxylate
CID 58011530
tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58011542
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methoxy]ethyl]carbamate
CID 58011548
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(2-(ethoxycarbonylamino)ethoxy)methyl)piperidine-1-carboxylate
CID 58017379
methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate
CID 58017381
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate (CID 58017406) is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate is [C-]#[N+]CO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is NDMCUHZMEAJFFH-CXAGYDPISA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-7-5-6-13(11-23)17(25-12-22-4)14-8-15(20)10-16(21)9-14/h8-10,13,17H,5-7,11-12H2,1-3H3/t13-,17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-5-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-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58017406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).