butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate

C20H31F2N3O3 — CID 154941367

IUPACbutyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CCOc2ccc(N)cc2CC(F)F)C[C@@H]1C
InChIInChI=1S/C20H31F2N3O3/c1-3-4-10-28-20(26)25-8-7-24(14-15(25)2)9-11-27-18-6-5-17(23)12-16(18)13-19(21)22/h5-6,12,15,19H,3-4,7-11,13-14,23H2,1-2H3/t15-/m0/s1
InChIKeyKQCKXIXEHCPLDJ-HNNXBMFYSA-N
MW399.48 g/mol
LogP3.40
Rot. Bonds9

About butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate

butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 154941367) has the molecular formula C20H31F2N3O3 and a molecular weight of 399.48 g/mol. Its IUPAC name is butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID154941367
Molecular FormulaC20H31F2N3O3
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Namebutyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CCOc2ccc(N)cc2CC(F)F)C[C@@H]1C
InChIInChI=1S/C20H31F2N3O3/c1-3-4-10-28-20(26)25-8-7-24(14-15(25)2)9-11-27-18-6-5-17(23)12-16(18)13-19(21)22/h5-6,12,15,19H,3-4,7-11,13-14,23H2,1-2H3/t15-/m0/s1
InChIKeyKQCKXIXEHCPLDJ-HNNXBMFYSA-N
XLogP3.40
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
CID 178006537
4-butoxy-3-(piperidin-1-ylmethyl)aniline
CID 154231160
2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
CID 21127243
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl 4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945149
(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941355
(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941426
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945175
2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
CID 166176297
butyl (3R)-3-methyl-4-(2-methylbutanoyl)piperazine-1-carboxylate
CID 175748721
butyl 3-aminoazetidine-1-carboxylate
CID 68600726

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate (CID 154941367) is butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate is CCCCOC(=O)N1CCN(CCOc2ccc(N)cc2CC(F)F)C[C@@H]1C.
What is the InChIKey of butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KQCKXIXEHCPLDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31F2N3O3/c1-3-4-10-28-20(26)25-8-7-24(14-15(25)2)9-11-27-18-6-5-17(23)12-16(18)13-19(21)22/h5-6,12,15,19H,3-4,7-11,13-14,23H2,1-2H3/t15-/m0/s1.
What are the key properties of butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154941367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).