[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride

C13H23ClN2O3 — CID 154919510

IUPAC[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride
SMILESCl.O=C(C1CNCCOC1)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C13H22N2O3.ClH/c16-12-3-9-6-15(7-10(9)4-12)13(17)11-5-14-1-2-18-8-11;/h9-12,14,16H,1-8H2;1H/t9-,10+,11?,12?;
InChIKeyZFBOUSOZZQDTKC-QZIWBCHOSA-N
MW290.79 g/mol
LogP-0.13
Rot. Bonds1

About [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride

[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride (PubChem CID 154919510) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride
PubChem CID154919510
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Name[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride
SMILESCl.O=C(C1CNCCOC1)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C13H22N2O3.ClH/c16-12-3-9-6-15(7-10(9)4-12)13(17)11-5-14-1-2-18-8-11;/h9-12,14,16H,1-8H2;1H/t9-,10+,11?,12?;
InChIKeyZFBOUSOZZQDTKC-QZIWBCHOSA-N
XLogP-0.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride with MolForge

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Related Compounds

1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
CID 163341356
[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 129496385
(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,4-oxazepan-6-yl)methanone
CID 138809824
N-methyl-1,4-oxazepane-6-carboxamide
CID 66510045
3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl(piperidin-3-yl)methanone
CID 121202092
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone
CID 62760319
3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone
CID 91472362
(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone
CID 154566749
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(oxan-3-yl)methanone
CID 102680401
(2,6-dimethylmorpholin-4-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119669803
[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-piperidin-3-ylmethanone;hydrochloride
CID 154911024
[(3S)-3-hydroxypyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 129368566

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride (CID 154919510) is [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride is Cl.O=C(C1CNCCOC1)N1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride?
The InChIKey is ZFBOUSOZZQDTKC-QZIWBCHOSA-N. The full InChI is InChI=1S/C13H22N2O3.ClH/c16-12-3-9-6-15(7-10(9)4-12)13(17)11-5-14-1-2-18-8-11;/h9-12,14,16H,1-8H2;1H/t9-,10+,11?,12?;.
What are the key properties of [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride?
[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4-oxazepan-6-yl)methanone;hydrochloride is sourced from PubChem (CID 154919510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).