2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole

C14H17N3O — CID 60917403

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
SMILESc1ccc2oc(CN3CC4CNCC4C3)nc2c1
InChIInChI=1S/C14H17N3O/c1-2-4-13-12(3-1)16-14(18-13)9-17-7-10-5-15-6-11(10)8-17/h1-4,10-11,15H,5-9H2
InChIKeyPXZDAPVKMPYEEZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.48
Rot. Bonds2

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole (PubChem CID 60917403) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
PubChem CID60917403
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
SMILESc1ccc2oc(CN3CC4CNCC4C3)nc2c1
InChIInChI=1S/C14H17N3O/c1-2-4-13-12(3-1)16-14(18-13)9-17-7-10-5-15-6-11(10)8-17/h1-4,10-11,15H,5-9H2
InChIKeyPXZDAPVKMPYEEZ-UHFFFAOYSA-N
XLogP1.48
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 65449608
(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660903
4-(1,3-benzoxazol-2-ylmethyl)piperazin-2-one
CID 9348529
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
1-[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]imidazolidin-2-one
CID 56815353
1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile
CID 79085147
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 56810173
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 71926991

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole (CID 60917403) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole is c1ccc2oc(CN3CC4CNCC4C3)nc2c1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole?
The InChIKey is PXZDAPVKMPYEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-4-13-12(3-1)16-14(18-13)9-17-7-10-5-15-6-11(10)8-17/h1-4,10-11,15H,5-9H2.
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole has a molecular weight of 243.31 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 60917403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).