tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate

C19H26Cl2N2O3 — CID 138977380

IUPACtert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C[C@@H](CCl)[C@@H](O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-8-6-13(7-9-23)10-15(11-20)17(24)14-4-5-16(21)22-12-14/h4-5,10,12,15,17,24H,6-9,11H2,1-3H3/t15-,17-/m0/s1
InChIKeyWYVMYUQNSMNYSV-RDJZCZTQSA-N
MW401.33 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate

tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate (PubChem CID 138977380) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate
PubChem CID138977380
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Nametert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C[C@@H](CCl)[C@@H](O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-8-6-13(7-9-23)10-15(11-20)17(24)14-4-5-16(21)22-12-14/h4-5,10,12,15,17,24H,6-9,11H2,1-3H3/t15-,17-/m0/s1
InChIKeyWYVMYUQNSMNYSV-RDJZCZTQSA-N
XLogP4.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]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 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 86629659
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196718
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate (CID 138977380) is tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C[C@@H](CCl)[C@@H](O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate?
The InChIKey is WYVMYUQNSMNYSV-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-8-6-13(7-9-23)10-15(11-20)17(24)14-4-5-16(21)22-12-14/h4-5,10,12,15,17,24H,6-9,11H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate?
tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate has a molecular weight of 401.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate is sourced from PubChem (CID 138977380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).