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

C16H22N2OS — CID 97458979

IUPAC[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C16H22N2OS/c1-11-6-9-20-15(11)16(19)18-8-5-13-14(18)4-7-17(13)10-12-2-3-12/h6,9,12-14H,2-5,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyBYAOAOJOFVSJQN-UONOGXRCSA-N
MW290.43 g/mol
LogP2.76
Rot. Bonds3

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

[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 97458979) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID97458979
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C16H22N2OS/c1-11-6-9-20-15(11)16(19)18-8-5-13-14(18)4-7-17(13)10-12-2-3-12/h6,9,12-14H,2-5,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyBYAOAOJOFVSJQN-UONOGXRCSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 97458977
4-(dimethylamino)-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 134072245
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386371
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
CID 97458981
(4-aminopiperidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638229
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 81483119
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779331

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]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone (CID 97458979) is [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)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]-(3-methylthiophen-2-yl)methanone?
The InChIKey is BYAOAOJOFVSJQN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-6-9-20-15(11)16(19)18-8-5-13-14(18)4-7-17(13)10-12-2-3-12/h6,9,12-14H,2-5,7-8,10H2,1H3/t13-,14+/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]-(3-methylthiophen-2-yl)methanone?
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97458979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).