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

C21H30ClN3O2 — CID 166854183

IUPAC[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O2/c22-17-4-1-2-6-19(17)24-12-9-16(10-13-24)27-14-20-18(23)5-3-11-25(20)21(26)15-7-8-15/h1-2,4,6,15-16,18,20H,3,5,7-14,23H2/t18-,20-/m0/s1
InChIKeyKSXZHNVGPAKGIC-ICSRJNTNSA-N
MW391.94 g/mol
LogP3.05
Rot. Bonds5

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

[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 166854183) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID166854183
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O2/c22-17-4-1-2-6-19(17)24-12-9-16(10-13-24)27-14-20-18(23)5-3-11-25(20)21(26)15-7-8-15/h1-2,4,6,15-16,18,20H,3,5,7-14,23H2/t18-,20-/m0/s1
InChIKeyKSXZHNVGPAKGIC-ICSRJNTNSA-N
XLogP3.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 166854371
[3-amino-2-[(4-methylcyclohexyl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854080
[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390
[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854238
methyl (2R,3S)-3-amino-2-[[1-(3-chlorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166854379
[(1R,2S)-2-aminocyclopentyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 124510897
4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674060
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
[(1S,3R)-3-aminocyclopentyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 124523270

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone (CID 166854183) is [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone is N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is KSXZHNVGPAKGIC-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c22-17-4-1-2-6-19(17)24-12-9-16(10-13-24)27-14-20-18(23)5-3-11-25(20)21(26)15-7-8-15/h1-2,4,6,15-16,18,20H,3,5,7-14,23H2/t18-,20-/m0/s1.
What are the key properties of [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 391.94 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 166854183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).