(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

C17H28Cl2N2O4 — CID 167323441

IUPAC(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
SMILESNC(C1C[C@@H]2CN(C(=O)[C@H](O)CO)C[C@@H]2C1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H28Cl2N2O4/c18-12-3-11(14(23)4-13(12)19)16(20)8-1-9-5-21(6-10(9)2-8)17(25)15(24)7-22/h8-16,22-24H,1-7,20H2/t8?,9-,10+,11?,12?,13?,14?,15-,16?/m1/s1
InChIKeyHVPZBZMYMFBOND-QRDIYGFXSA-N
MW395.33 g/mol
LogP0.14
Rot. Bonds4

About (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

(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 (PubChem CID 167323441) has the molecular formula C17H28Cl2N2O4 and a molecular weight of 395.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167323441
Molecular FormulaC17H28Cl2N2O4
Molecular Weight395.33 g/mol
Exact Mass394.14
IUPAC Name(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
SMILESNC(C1C[C@@H]2CN(C(=O)[C@H](O)CO)C[C@@H]2C1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H28Cl2N2O4/c18-12-3-11(14(23)4-13(12)19)16(20)8-1-9-5-21(6-10(9)2-8)17(25)15(24)7-22/h8-16,22-24H,1-7,20H2/t8?,9-,10+,11?,12?,13?,14?,15-,16?/m1/s1
InChIKeyHVPZBZMYMFBOND-QRDIYGFXSA-N
XLogP0.14
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(C1C[C@@H]2CN(C(=O)[C@H](O)CO)C[C@@H]2C1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of (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?
The InChIKey is HVPZBZMYMFBOND-QRDIYGFXSA-N. The full InChI is InChI=1S/C17H28Cl2N2O4/c18-12-3-11(14(23)4-13(12)19)16(20)8-1-9-5-21(6-10(9)2-8)17(25)15(24)7-22/h8-16,22-24H,1-7,20H2/t8?,9-,10+,11?,12?,13?,14?,15-,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.33 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167323441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).