[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone

C13H18ClN3O — CID 43639494

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
SMILESCCn1cc(Cl)cc1C(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H18ClN3O/c1-2-16-8-10(14)5-11(16)13(18)17-4-3-9-6-15-7-12(9)17/h5,8-9,12,15H,2-4,6-7H2,1H3/t9-,12+/m0/s1
InChIKeyWILXCVRCNXYGKZ-JOYOIKCWSA-N
MW267.76 g/mol
LogP1.60
Rot. Bonds2

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone (PubChem CID 43639494) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
PubChem CID43639494
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
SMILESCCn1cc(Cl)cc1C(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H18ClN3O/c1-2-16-8-10(14)5-11(16)13(18)17-4-3-9-6-15-7-12(9)17/h5,8-9,12,15H,2-4,6-7H2,1H3/t9-,12+/m0/s1
InChIKeyWILXCVRCNXYGKZ-JOYOIKCWSA-N
XLogP1.60
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 43594773
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
(4-chloro-1-ethylpyrrol-2-yl)-(3-cyclobutylpyrrolidin-1-yl)methanone
CID 166254720
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 66128842
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
CID 80504285
(3aS,6aS)-N,N-diethyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 79161578
4-chloro-1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylpyrrole-2-carboxamide
CID 43639498
4-chloro-1-ethyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62379148
(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872324
2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 154769677

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone (CID 43639494) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone is CCn1cc(Cl)cc1C(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
The InChIKey is WILXCVRCNXYGKZ-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-2-16-8-10(14)5-11(16)13(18)17-4-3-9-6-15-7-12(9)17/h5,8-9,12,15H,2-4,6-7H2,1H3/t9-,12+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone has a molecular weight of 267.76 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone is sourced from PubChem (CID 43639494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).