[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone

C17H21FN2O — CID 97458966

IUPAC[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C17H21FN2O/c18-14-5-3-13(4-6-14)17(21)20-10-8-15-16(20)7-9-19(15)11-12-1-2-12/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m0/s1
InChIKeyLPTYMRCSRLAEGK-JKSUJKDBSA-N
MW288.37 g/mol
LogP2.52
Rot. Bonds3

About [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone

[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 97458966) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
PubChem CID97458966
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C17H21FN2O/c18-14-5-3-13(4-6-14)17(21)20-10-8-15-16(20)7-9-19(15)11-12-1-2-12/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m0/s1
InChIKeyLPTYMRCSRLAEGK-JKSUJKDBSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone (CID 97458966) is [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1.
What is the InChIKey of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is LPTYMRCSRLAEGK-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-14-5-3-13(4-6-14)17(21)20-10-8-15-16(20)7-9-19(15)11-12-1-2-12/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m0/s1.
What are the key properties of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone?
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 288.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 97458966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).