methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate

C21H30F2N2O2 — CID 53324156

IUPACmethyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C21H30F2N2O2/c1-27-21(26)15-3-2-4-18(12-15)25-9-7-14(8-10-25)20(24)13-16-11-17(22)5-6-19(16)23/h5-6,11,14-15,18,20H,2-4,7-10,12-13,24H2,1H3/t15?,18?,20-/m1/s1
InChIKeyULGNQMQAXLOXHB-PKUWUEBNSA-N
MW380.48 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate

methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 53324156) has the molecular formula C21H30F2N2O2 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate
PubChem CID53324156
Molecular FormulaC21H30F2N2O2
Molecular Weight380.48 g/mol
Exact Mass380.23
IUPAC Namemethyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C21H30F2N2O2/c1-27-21(26)15-3-2-4-18(12-15)25-9-7-14(8-10-25)20(24)13-16-11-17(22)5-6-19(16)23/h5-6,11,14-15,18,20H,2-4,7-10,12-13,24H2,1H3/t15?,18?,20-/m1/s1
InChIKeyULGNQMQAXLOXHB-PKUWUEBNSA-N
XLogP3.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate (CID 53324156) is methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1.
What is the InChIKey of methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is ULGNQMQAXLOXHB-PKUWUEBNSA-N. The full InChI is InChI=1S/C21H30F2N2O2/c1-27-21(26)15-3-2-4-18(12-15)25-9-7-14(8-10-25)20(24)13-16-11-17(22)5-6-19(16)23/h5-6,11,14-15,18,20H,2-4,7-10,12-13,24H2,1H3/t15?,18?,20-/m1/s1.
What are the key properties of methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate?
methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 53324156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).