tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate

C24H29ClFN3O4 — CID 142957000

IUPACtert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](COc2cccc(NC(=O)c3c(F)cccc3Cl)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClFN3O4/c1-15-13-16(11-12-29(15)23(31)33-24(2,3)4)14-32-20-10-6-9-19(27-20)28-22(30)21-17(25)7-5-8-18(21)26/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,30)/t15-,16-/m0/s1
InChIKeyNDQHJHBTVICLOR-HOTGVXAUSA-N
MW477.96 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate (PubChem CID 142957000) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
PubChem CID142957000
Molecular FormulaC24H29ClFN3O4
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Nametert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](COc2cccc(NC(=O)c3c(F)cccc3Cl)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClFN3O4/c1-15-13-16(11-12-29(15)23(31)33-24(2,3)4)14-32-20-10-6-9-19(27-20)28-22(30)21-17(25)7-5-8-18(21)26/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,30)/t15-,16-/m0/s1
InChIKeyNDQHJHBTVICLOR-HOTGVXAUSA-N
XLogP5.54
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate
CID 58138727
tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59110576
tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 156741888
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
CID 166677856
2-chloro-6-fluoro-N-pyridin-2-ylbenzamide
CID 47142485
2-chloro-N-(2-cyclopropyl-2-hydroxypropyl)-6-fluorobenzamide
CID 52992747
2-chloro-N-(6-chloropyrazin-2-yl)-6-fluorobenzamide
CID 113456731
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918802
tert-butyl 3-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59110535
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate (CID 142957000) is tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](COc2cccc(NC(=O)c3c(F)cccc3Cl)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is NDQHJHBTVICLOR-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c1-15-13-16(11-12-29(15)23(31)33-24(2,3)4)14-32-20-10-6-9-19(27-20)28-22(30)21-17(25)7-5-8-18(21)26/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,30)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 477.96 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 142957000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).