(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

C19H33ClN2O4 — CID 167323373

IUPAC(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESN[C@H](C1CCN(C(=O)[C@H](O)CO)CC1)C1CC(Cl)C(C2CCC2)CC1O
InChIInChI=1S/C19H33ClN2O4/c20-15-8-14(16(24)9-13(15)11-2-1-3-11)18(21)12-4-6-22(7-5-12)19(26)17(25)10-23/h11-18,23-25H,1-10,21H2/t13?,14?,15?,16?,17-,18-/m1/s1
InChIKeyZTUOBRXQAXUDEB-HMMHJWGRSA-N
MW388.94 g/mol
LogP0.70
Rot. Bonds5

About (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 167323373) has the molecular formula C19H33ClN2O4 and a molecular weight of 388.94 g/mol. Its IUPAC name is (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
PubChem CID167323373
Molecular FormulaC19H33ClN2O4
Molecular Weight388.94 g/mol
Exact Mass388.21
IUPAC Name(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESN[C@H](C1CCN(C(=O)[C@H](O)CO)CC1)C1CC(Cl)C(C2CCC2)CC1O
InChIInChI=1S/C19H33ClN2O4/c20-15-8-14(16(24)9-13(15)11-2-1-3-11)18(21)12-4-6-22(7-5-12)19(26)17(25)10-23/h11-18,23-25H,1-10,21H2/t13?,14?,15?,16?,17-,18-/m1/s1
InChIKeyZTUOBRXQAXUDEB-HMMHJWGRSA-N
XLogP0.70
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one (CID 167323373) is (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one is N[C@H](C1CCN(C(=O)[C@H](O)CO)CC1)C1CC(Cl)C(C2CCC2)CC1O.
What is the InChIKey of (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is ZTUOBRXQAXUDEB-HMMHJWGRSA-N. The full InChI is InChI=1S/C19H33ClN2O4/c20-15-8-14(16(24)9-13(15)11-2-1-3-11)18(21)12-4-6-22(7-5-12)19(26)17(25)10-23/h11-18,23-25H,1-10,21H2/t13?,14?,15?,16?,17-,18-/m1/s1.
What are the key properties of (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
(2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 388.94 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(R)-amino-(5-chloro-4-cyclobutyl-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 167323373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).