tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate

C20H30F2N2O3 — CID 118549860

IUPACtert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(N)c(OC(CF)CF)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30F2N2O3/c1-13-9-17(23)18(26-15(11-21)12-22)10-16(13)14-5-7-24(8-6-14)19(25)27-20(2,3)4/h9-10,14-15H,5-8,11-12,23H2,1-4H3
InChIKeyRERNRPHVRADUSU-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 118549860) has the molecular formula C20H30F2N2O3 and a molecular weight of 384.47 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate
PubChem CID118549860
Molecular FormulaC20H30F2N2O3
Molecular Weight384.47 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(N)c(OC(CF)CF)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30F2N2O3/c1-13-9-17(23)18(26-15(11-21)12-22)10-16(13)14-5-7-24(8-6-14)19(25)27-20(2,3)4/h9-10,14-15H,5-8,11-12,23H2,1-4H3
InChIKeyRERNRPHVRADUSU-UHFFFAOYSA-N
XLogP4.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Benzenamine, 5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)-, hydrochloride (1:2)
CID 91754557
1-(4-Fluorophenyl)-3-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)urea
CID 172466533
1,1-Dimethylethyl 4-[4-amino-2-methyl-5-(1-methylethoxy)phenyl]-1-piperidinecarboxylate
CID 59764580
3-(3-Amino-4-methoxyphenyl)-1-trifluoroacetyl piperidine
CID 13755074
tert-butyl N-[(2R,6R)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810240
tert-butyl N-[(2R,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810241
tert-butyl N-[(2S,6R)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810246
tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810247
tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810252
tert-butyl N-[(2R,6S)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810253
tert-butyl N-[(2S,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810256
tert-butyl N-[(2S,6S)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
CID 20810257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate (CID 118549860) is tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate is Cc1cc(N)c(OC(CF)CF)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is RERNRPHVRADUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O3/c1-13-9-17(23)18(26-15(11-21)12-22)10-16(13)14-5-7-24(8-6-14)19(25)27-20(2,3)4/h9-10,14-15H,5-8,11-12,23H2,1-4H3.
What are the key properties of tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-(1,3-difluoropropan-2-yloxy)-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118549860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).