methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

C19H28ClN3O3 — CID 166854379

IUPACmethyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](N)[C@@H]1COC1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3O3/c1-25-19(24)23-9-3-6-17(21)18(23)13-26-16-7-10-22(11-8-16)15-5-2-4-14(20)12-15/h2,4-5,12,16-18H,3,6-11,13,21H2,1H3/t17-,18-/m0/s1
InChIKeyISQKRMLZDXZVPD-ROUUACIJSA-N
MW381.90 g/mol
LogP2.88
Rot. Bonds4

About methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 166854379) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID166854379
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Namemethyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](N)[C@@H]1COC1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3O3/c1-25-19(24)23-9-3-6-17(21)18(23)13-26-16-7-10-22(11-8-16)15-5-2-4-14(20)12-15/h2,4-5,12,16-18H,3,6-11,13,21H2,1H3/t17-,18-/m0/s1
InChIKeyISQKRMLZDXZVPD-ROUUACIJSA-N
XLogP2.88
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854183
methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 166854002
methyl 3-amino-2-[[1-(1,2,3,4-tetrahydropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990167
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
methyl 3-amino-2-[[3-(4-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137470993
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
1-[3-amino-2-[[4-fluoro-4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854235
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 166854379) is methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](N)[C@@H]1COC1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ISQKRMLZDXZVPD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-25-19(24)23-9-3-6-17(21)18(23)13-26-16-7-10-22(11-8-16)15-5-2-4-14(20)12-15/h2,4-5,12,16-18H,3,6-11,13,21H2,1H3/t17-,18-/m0/s1.
What are the key properties of methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166854379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).