lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate

C29H37Cl2LiN2O4 — CID 158079715

IUPAClithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ccc(Cl)cc2)CC1.O=C([O-])CCC1CCN(c2ccc(Cl)cc2)CC1.[Li+]
InChIInChI=1S/C15H20ClNO2.C14H18ClNO2.Li/c1-19-15(18)7-2-12-8-10-17(11-9-12)14-5-3-13(16)4-6-14;15-12-2-4-13(5-3-12)16-9-7-11(8-10-16)1-6-14(17)18;/h3-6,12H,2,7-11H2,1H3;2-5,11H,1,6-10H2,(H,17,18);/q;;+1/p-1
InChIKeyFMUNEKXQODPSQE-UHFFFAOYSA-M
MW555.47 g/mol
LogP2.60
Rot. Bonds8

About lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate

lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate (PubChem CID 158079715) has the molecular formula C29H37Cl2LiN2O4 and a molecular weight of 555.47 g/mol. Its IUPAC name is lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Namelithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate
PubChem CID158079715
Molecular FormulaC29H37Cl2LiN2O4
Molecular Weight555.47 g/mol
Exact Mass554.23
IUPAC Namelithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ccc(Cl)cc2)CC1.O=C([O-])CCC1CCN(c2ccc(Cl)cc2)CC1.[Li+]
InChIInChI=1S/C15H20ClNO2.C14H18ClNO2.Li/c1-19-15(18)7-2-12-8-10-17(11-9-12)14-5-3-13(16)4-6-14;15-12-2-4-13(5-3-12)16-9-7-11(8-10-16)1-6-14(17)18;/h3-6,12H,2,7-11H2,1H3;2-5,11H,1,6-10H2,(H,17,18);/q;;+1/p-1
InChIKeyFMUNEKXQODPSQE-UHFFFAOYSA-M
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
2-[1-(4-chlorophenyl)piperidin-4-yl]acetic acid
CID 82298626
methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate
CID 42533077
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate
CID 19020073
(3R)-1-(4-chlorophenyl)-N-methylpyrrolidine-3-carboxamide
CID 134288449
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]ethanol
CID 83981447
methyl 3-(oxan-4-yl)propanoate
CID 55296577
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976

Frequently Asked Questions

What is the IUPAC name of lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate?
The IUPAC name of lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate (CID 158079715) is lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate.
What is the SMILES notation for lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate?
The canonical SMILES for lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate is COC(=O)CCC1CCN(c2ccc(Cl)cc2)CC1.O=C([O-])CCC1CCN(c2ccc(Cl)cc2)CC1.[Li+].
What is the InChIKey of lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate?
The InChIKey is FMUNEKXQODPSQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20ClNO2.C14H18ClNO2.Li/c1-19-15(18)7-2-12-8-10-17(11-9-12)14-5-3-13(16)4-6-14;15-12-2-4-13(5-3-12)16-9-7-11(8-10-16)1-6-14(17)18;/h3-6,12H,2,7-11H2,1H3;2-5,11H,1,6-10H2,(H,17,18);/q;;+1/p-1.
What are the key properties of lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate?
lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate has a molecular weight of 555.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate is sourced from PubChem (CID 158079715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).