1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride

C15H27ClN4O2 — CID 120659500

IUPAC1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride
SMILESCl.O=C(NCC(=O)N1C[C@H]2CNC[C@H]2C1)NC1CCCCC1
InChIInChI=1S/C15H26N4O2.ClH/c20-14(19-9-11-6-16-7-12(11)10-19)8-17-15(21)18-13-4-2-1-3-5-13;/h11-13,16H,1-10H2,(H2,17,18,21);1H/t11-,12+;
InChIKeyJSJFQYJGFXTLKH-IWKKHLOMSA-N
MW330.86 g/mol
LogP0.72
Rot. Bonds3

About 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride

1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride (PubChem CID 120659500) has the molecular formula C15H27ClN4O2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride
PubChem CID120659500
Molecular FormulaC15H27ClN4O2
Molecular Weight330.86 g/mol
Exact Mass330.18
IUPAC Name1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride
SMILESCl.O=C(NCC(=O)N1C[C@H]2CNC[C@H]2C1)NC1CCCCC1
InChIInChI=1S/C15H26N4O2.ClH/c20-14(19-9-11-6-16-7-12(11)10-19)8-17-15(21)18-13-4-2-1-3-5-13;/h11-13,16H,1-10H2,(H2,17,18,21);1H/t11-,12+;
InChIKeyJSJFQYJGFXTLKH-IWKKHLOMSA-N
XLogP0.72
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride with MolForge

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Related Compounds

1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 120656749
1-cyclobutyl-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 84515833
1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 119412871
1-cyclohexyl-3-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]urea
CID 112991840
1-[2-(cyclohexylcarbamoylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119354365
1-cyclohexyl-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 47277900
1-cyclohexyl-3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]urea;hydrochloride
CID 119473062
N-cyclobutyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 116658653
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
CID 120658262
1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 99776111
N-cyclohexyl-2-(cyclopentylcarbamoylamino)acetamide
CID 84516190
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-cyclopentylacetamide
CID 60916989

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride (CID 120659500) is 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride is Cl.O=C(NCC(=O)N1C[C@H]2CNC[C@H]2C1)NC1CCCCC1.
What is the InChIKey of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride?
The InChIKey is JSJFQYJGFXTLKH-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H26N4O2.ClH/c20-14(19-9-11-6-16-7-12(11)10-19)8-17-15(21)18-13-4-2-1-3-5-13;/h11-13,16H,1-10H2,(H2,17,18,21);1H/t11-,12+;.
What are the key properties of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride?
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride has a molecular weight of 330.86 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 120659500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).