ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C20H30ClN3O4 — CID 30727989

IUPACethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(Cc3cc(Cl)c(O)c(OC)c3)C2)CC1
InChIInChI=1S/C20H30ClN3O4/c1-3-28-20(26)24-9-7-23(8-10-24)16-5-4-6-22(14-16)13-15-11-17(21)19(25)18(12-15)27-2/h11-12,16,25H,3-10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyMFGHAQDLWNTXHX-INIZCTEOSA-N
MW411.93 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 30727989) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID30727989
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Nameethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(Cc3cc(Cl)c(O)c(OC)c3)C2)CC1
InChIInChI=1S/C20H30ClN3O4/c1-3-28-20(26)24-9-7-23(8-10-24)16-5-4-6-22(14-16)13-15-11-17(21)19(25)18(12-15)27-2/h11-12,16,25H,3-10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyMFGHAQDLWNTXHX-INIZCTEOSA-N
XLogP2.79
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45221664
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82983196
2-chloro-4-[[3-(dimethylamino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 82983112
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45240787
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
ethyl 4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250188
ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 29219326
[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone
CID 26328496
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 7444843
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 30727989) is ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CCCN(Cc3cc(Cl)c(O)c(OC)c3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is MFGHAQDLWNTXHX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-3-28-20(26)24-9-7-23(8-10-24)16-5-4-6-22(14-16)13-15-11-17(21)19(25)18(12-15)27-2/h11-12,16,25H,3-10,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 30727989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).