cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate

C16H24N2O5 — CID 100909934

IUPACcis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])[C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H24N2O5/c1-10-6-7-17(13-5-3-2-4-11(10)13)15(19)9-23-16(20)12-8-14(12)18(21)22/h10-14H,2-9H2,1H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeyCUHULBFRFMWBLB-BJJPWKGXSA-N
MW324.38 g/mol
LogP1.62
Rot. Bonds4

About cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate

cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate (PubChem CID 100909934) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
PubChem CID100909934
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namecis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])[C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H24N2O5/c1-10-6-7-17(13-5-3-2-4-11(10)13)15(19)9-23-16(20)12-8-14(12)18(21)22/h10-14H,2-9H2,1H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeyCUHULBFRFMWBLB-BJJPWKGXSA-N
XLogP1.62
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
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 cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate (CID 100909934) is cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate is C[C@@H]1CCN(C(=O)COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])[C@H]2CCCC[C@@H]12.
What is the InChIKey of cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate?
The InChIKey is CUHULBFRFMWBLB-BJJPWKGXSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-10-6-7-17(13-5-3-2-4-11(10)13)15(19)9-23-16(20)12-8-14(12)18(21)22/h10-14H,2-9H2,1H3/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate?
cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 100909934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).