(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H23N3O5 — CID 120680909

IUPAC(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1c(NC(=O)CCN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-12-14(5-2-6-15(12)21(25)26)19-16(22)7-9-20-10-13-4-3-8-18(13,11-20)17(23)24/h2,5-6,13H,3-4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,18+/m0/s1
InChIKeyPJTCGXLUVNBUSO-SCLBCKFNSA-N
MW361.40 g/mol
LogP2.42
Rot. Bonds6

About (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680909) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680909
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1c(NC(=O)CCN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-12-14(5-2-6-15(12)21(25)26)19-16(22)7-9-20-10-13-4-3-8-18(13,11-20)17(23)24/h2,5-6,13H,3-4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,18+/m0/s1
InChIKeyPJTCGXLUVNBUSO-SCLBCKFNSA-N
XLogP2.42
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 119919127
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 120774908
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953906
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
(3aS,6aR)-2-[2-(2-nitroanilino)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683809
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
(3aS,6aR)-2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679592
2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 39729008
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680909) is (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1c(NC(=O)CCN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is PJTCGXLUVNBUSO-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12-14(5-2-6-15(12)21(25)26)19-16(22)7-9-20-10-13-4-3-8-18(13,11-20)17(23)24/h2,5-6,13H,3-4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).