1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone

C16H21N3O3 — CID 124726047

IUPAC1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESCN1CC[C@@H]2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)[C@H]2C1
InChIInChI=1S/C16H21N3O3/c1-17-7-5-13-6-8-18(15(13)11-17)16(20)10-12-3-2-4-14(9-12)19(21)22/h2-4,9,13,15H,5-8,10-11H2,1H3/t13-,15+/m1/s1
InChIKeyBPPMEPUCCMZZBC-HIFRSBDPSA-N
MW303.36 g/mol
LogP1.69
Rot. Bonds3

About 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone

1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone (PubChem CID 124726047) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
PubChem CID124726047
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESCN1CC[C@@H]2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)[C@H]2C1
InChIInChI=1S/C16H21N3O3/c1-17-7-5-13-6-8-18(15(13)11-17)16(20)10-12-3-2-4-14(9-12)19(21)22/h2-4,9,13,15H,5-8,10-11H2,1H3/t13-,15+/m1/s1
InChIKeyBPPMEPUCCMZZBC-HIFRSBDPSA-N
XLogP1.69
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 124607381

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone (CID 124726047) is 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone is CN1CC[C@@H]2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone?
The InChIKey is BPPMEPUCCMZZBC-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-17-7-5-13-6-8-18(15(13)11-17)16(20)10-12-3-2-4-14(9-12)19(21)22/h2-4,9,13,15H,5-8,10-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone?
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone has a molecular weight of 303.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 124726047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).