tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate

C21H30ClFN2O4 — CID 175540045

IUPACtert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(C)COc2ccccc2Cl)C(F)C1
InChIInChI=1S/C21H30ClFN2O4/c1-20(2,3)29-19(27)25-11-10-16(15(23)12-25)24-18(26)21(4,5)13-28-17-9-7-6-8-14(17)22/h6-9,15-16H,10-13H2,1-5H3,(H,24,26)
InChIKeyHLQKSKFMHSUYDM-UHFFFAOYSA-N
MW428.93 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 175540045) has the molecular formula C21H30ClFN2O4 and a molecular weight of 428.93 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID175540045
Molecular FormulaC21H30ClFN2O4
Molecular Weight428.93 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(C)COc2ccccc2Cl)C(F)C1
InChIInChI=1S/C21H30ClFN2O4/c1-20(2,3)29-19(27)25-11-10-16(15(23)12-25)24-18(26)21(4,5)13-28-17-9-7-6-8-14(17)22/h6-9,15-16H,10-13H2,1-5H3,(H,24,26)
InChIKeyHLQKSKFMHSUYDM-UHFFFAOYSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate
CID 146424087
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
CID 146401909
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
CID 137481778
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate (CID 175540045) is tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(C)COc2ccccc2Cl)C(F)C1.
What is the InChIKey of tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is HLQKSKFMHSUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O4/c1-20(2,3)29-19(27)25-11-10-16(15(23)12-25)24-18(26)21(4,5)13-28-17-9-7-6-8-14(17)22/h6-9,15-16H,10-13H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 428.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175540045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).