tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate

C20H27ClF2N2O2 — CID 177060354

IUPACtert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(c2ccc(Cl)cc2)C2CC2(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClF2N2O2/c1-13-12-24(9-10-25(13)18(26)27-19(2,3)4)17(16-11-20(16,22)23)14-5-7-15(21)8-6-14/h5-8,13,16-17H,9-12H2,1-4H3
InChIKeyIVNLRBNNSFGMDY-UHFFFAOYSA-N
MW400.90 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 177060354) has the molecular formula C20H27ClF2N2O2 and a molecular weight of 400.90 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID177060354
Molecular FormulaC20H27ClF2N2O2
Molecular Weight400.90 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(c2ccc(Cl)cc2)C2CC2(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClF2N2O2/c1-13-12-24(9-10-25(13)18(26)27-19(2,3)4)17(16-11-20(16,22)23)14-5-7-15(21)8-6-14/h5-8,13,16-17H,9-12H2,1-4H3
InChIKeyIVNLRBNNSFGMDY-UHFFFAOYSA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
CID 176717124
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
CID 169089681
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate (CID 177060354) is tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate is CC1CN(C(c2ccc(Cl)cc2)C2CC2(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IVNLRBNNSFGMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2N2O2/c1-13-12-24(9-10-25(13)18(26)27-19(2,3)4)17(16-11-20(16,22)23)14-5-7-15(21)8-6-14/h5-8,13,16-17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 400.90 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177060354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).