(2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

C16H28Cl2N2O3 — CID 167323392

IUPAC(2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
SMILESC[C@H](CO)C(=O)N1CCC([C@@H](N)C2CC(Cl)C(Cl)CC2O)CC1
InChIInChI=1S/C16H28Cl2N2O3/c1-9(8-21)16(23)20-4-2-10(3-5-20)15(19)11-6-12(17)13(18)7-14(11)22/h9-15,21-22H,2-8,19H2,1H3/t9-,11?,12?,13?,14?,15-/m1/s1
InChIKeyRQYVYIIGZWUWGR-UZFHTMFRSA-N
MW367.32 g/mol
LogP1.17
Rot. Bonds4

About (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

(2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (PubChem CID 167323392) has the molecular formula C16H28Cl2N2O3 and a molecular weight of 367.32 g/mol. Its IUPAC name is (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
PubChem CID167323392
Molecular FormulaC16H28Cl2N2O3
Molecular Weight367.32 g/mol
Exact Mass366.15
IUPAC Name(2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
SMILESC[C@H](CO)C(=O)N1CCC([C@@H](N)C2CC(Cl)C(Cl)CC2O)CC1
InChIInChI=1S/C16H28Cl2N2O3/c1-9(8-21)16(23)20-4-2-10(3-5-20)15(19)11-6-12(17)13(18)7-14(11)22/h9-15,21-22H,2-8,19H2,1H3/t9-,11?,12?,13?,14?,15-/m1/s1
InChIKeyRQYVYIIGZWUWGR-UZFHTMFRSA-N
XLogP1.17
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 167323373
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-piperazin-1-ylmethanone
CID 167323518
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 167323448
2-[4-[amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 167323210
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 167323298
(2R)-1-[(3aS,6aR)-5-[amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,3-dihydroxypropan-1-one
CID 167323441
6-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]morpholin-3-one
CID 167323545
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 167323293
2-[amino-[1-(4-methylcyclohexyl)sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
CID 167323294
2-[amino-[1-(oxan-4-yl)piperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
CID 167323452
4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one
CID 167323515
2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
CID 167323376

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (CID 167323392) is (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is C[C@H](CO)C(=O)N1CCC([C@@H](N)C2CC(Cl)C(Cl)CC2O)CC1.
What is the InChIKey of (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The InChIKey is RQYVYIIGZWUWGR-UZFHTMFRSA-N. The full InChI is InChI=1S/C16H28Cl2N2O3/c1-9(8-21)16(23)20-4-2-10(3-5-20)15(19)11-6-12(17)13(18)7-14(11)22/h9-15,21-22H,2-8,19H2,1H3/t9-,11?,12?,13?,14?,15-/m1/s1.
What are the key properties of (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
(2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one has a molecular weight of 367.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 167323392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).