(2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine

C18H30N2O3 — CID 11809451

IUPAC(2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1[C@]12CCCC[C@H]1[C@@H](C)C([N+](=O)[O-])=C[C@@H]2C
InChIInChI=1S/C18H30N2O3/c1-13-11-17(20(21)22)14(2)16-8-4-5-9-18(13,16)19-10-6-7-15(19)12-23-3/h11,13-16H,4-10,12H2,1-3H3/t13-,14+,15-,16-,18-/m0/s1
InChIKeyZSLQXTWAVPFRRG-IWSXDTNSSA-N
MW322.45 g/mol
LogP3.47
Rot. Bonds4

About (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine

(2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine (PubChem CID 11809451) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine
PubChem CID11809451
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1[C@]12CCCC[C@H]1[C@@H](C)C([N+](=O)[O-])=C[C@@H]2C
InChIInChI=1S/C18H30N2O3/c1-13-11-17(20(21)22)14(2)16-8-4-5-9-18(13,16)19-10-6-7-15(19)12-23-3/h11,13-16H,4-10,12H2,1-3H3/t13-,14+,15-,16-,18-/m0/s1
InChIKeyZSLQXTWAVPFRRG-IWSXDTNSSA-N
XLogP3.47
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.47
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'}

Analyze (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine with MolForge

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Related Compounds

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2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine (CID 11809451) is (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1[C@]12CCCC[C@H]1[C@@H](C)C([N+](=O)[O-])=C[C@@H]2C.
What is the InChIKey of (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is ZSLQXTWAVPFRRG-IWSXDTNSSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13-11-17(20(21)22)14(2)16-8-4-5-9-18(13,16)19-10-6-7-15(19)12-23-3/h11,13-16H,4-10,12H2,1-3H3/t13-,14+,15-,16-,18-/m0/s1.
What are the key properties of (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 322.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aS,5S,8R,8aS)-5,8-dimethyl-7-nitro-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-yl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 11809451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).