tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate

C20H27ClF2N2O4 — CID 146424087

IUPACtert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)C(F)(F)COc1ccccc1Cl
InChIInChI=1S/C20H27ClF2N2O4/c1-13-11-25(18(27)29-19(2,3)4)10-9-15(13)24-17(26)20(22,23)12-28-16-8-6-5-7-14(16)21/h5-8,13,15H,9-12H2,1-4H3,(H,24,26)/t13-,15-/m0/s1
InChIKeyFGYQCYFGZKCERM-ZFWWWQNUSA-N
MW432.90 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate (PubChem CID 146424087) has the molecular formula C20H27ClF2N2O4 and a molecular weight of 432.90 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate
PubChem CID146424087
Molecular FormulaC20H27ClF2N2O4
Molecular Weight432.90 g/mol
Exact Mass432.16
IUPAC Nametert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)C(F)(F)COc1ccccc1Cl
InChIInChI=1S/C20H27ClF2N2O4/c1-13-11-25(18(27)29-19(2,3)4)10-9-15(13)24-17(26)20(22,23)12-28-16-8-6-5-7-14(16)21/h5-8,13,15H,9-12H2,1-4H3,(H,24,26)/t13-,15-/m0/s1
InChIKeyFGYQCYFGZKCERM-ZFWWWQNUSA-N
XLogP4.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 175540045
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093
tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
CID 146401909
N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2,2-difluoro-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 146402133
N-(1,3-dimethylpiperidin-4-yl)-2,2-difluoro-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 146402139
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
CID 169123039
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate (CID 146424087) is tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)C(F)(F)COc1ccccc1Cl.
What is the InChIKey of tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate?
The InChIKey is FGYQCYFGZKCERM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H27ClF2N2O4/c1-13-11-25(18(27)29-19(2,3)4)10-9-15(13)24-17(26)20(22,23)12-28-16-8-6-5-7-14(16)21/h5-8,13,15H,9-12H2,1-4H3,(H,24,26)/t13-,15-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 432.90 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[[3-(2-chlorophenoxy)-2,2-difluoropropanoyl]amino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 146424087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).