benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate

C19H18ClFN2O3 — CID 140749267

IUPACbenzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate
SMILESO=C(c1ccnc(Cl)c1F)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H18ClFN2O3/c20-18-16(21)15(8-9-22-18)17(24)14-7-4-10-23(11-14)19(25)26-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2/t14-/m1/s1
InChIKeyYCJJQVBXSZXVMF-CQSZACIVSA-N
MW376.82 g/mol
LogP4.11
Rot. Bonds4

About benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate

benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 140749267) has the molecular formula C19H18ClFN2O3 and a molecular weight of 376.82 g/mol. Its IUPAC name is benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate
PubChem CID140749267
Molecular FormulaC19H18ClFN2O3
Molecular Weight376.82 g/mol
Exact Mass376.10
IUPAC Namebenzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate
SMILESO=C(c1ccnc(Cl)c1F)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H18ClFN2O3/c20-18-16(21)15(8-9-22-18)17(24)14-7-4-10-23(11-14)19(25)26-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2/t14-/m1/s1
InChIKeyYCJJQVBXSZXVMF-CQSZACIVSA-N
XLogP4.11
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(4-ethylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678502
CID 89393072
CID 89393072

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate (CID 140749267) is benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate is O=C(c1ccnc(Cl)c1F)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is YCJJQVBXSZXVMF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18ClFN2O3/c20-18-16(21)15(8-9-22-18)17(24)14-7-4-10-23(11-14)19(25)26-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2/t14-/m1/s1.
What are the key properties of benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate?
benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(2-chloro-3-fluoropyridine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 140749267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).